4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid

C172H183Cl5F7N9O27S10 — CID 159793849

IUPAC4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)CCCS(=O)(=O)O)cc3)cc2)cc1.CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)CCCS(=O)(=O)O)s1.CCC[C@H](c1ccc(C(=O)CCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12.COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)CCCS(=O)(=O)O)s3)ccc2c1.Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)CCCS(=O)(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccc(Cl)cc2)cc1C(Nc1ccc(C(=O)CCCS(=O)(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C33H34ClNO4S.C30H26Cl2N2O5S2.C30H35F3O5S2.C28H29ClFNO4S2.C27H32ClN3O4S.C24H27F3N2O5S2/c1-33(2,3)28-15-10-23(11-16-28)24-13-18-30(19-14-24)35-22-27-12-17-29(34)21-31(27)25-6-8-26(9-7-25)32(36)5-4-20-40(37,38)39;1-18(29-9-10-30(40-29)28(35)4-3-11-41(36,37)38)34-27(17-26(33-34)22-13-23(31)16-24(32)14-22)21-6-5-20-15-25(39-2)8-7-19(20)12-21;1-19-17-23(18-20(2)28(19)21-8-10-22(11-9-21)29(3,4)5)38-25(14-15-30(31,32)33)27-13-12-26(39-27)24(34)7-6-16-40(35,36)37;1-3-5-20(25-11-12-26(36-25)24(32)6-4-13-37(33,34)35)27(18-7-9-19(29)10-8-18)22-16-31-28-21(22)14-17(2)15-23(28)30;1-19-25(18-31(30-19)24-15-11-22(28)12-16-24)27(21-6-3-2-4-7-21)29-23-13-9-20(10-14-23)26(32)8-5-17-36(33,34)35;1-4-6-20(22-9-8-21(35-22)19(30)7-5-10-36(31,32)33)34-18-11-15(2)23(16(3)12-18)29-14-17(13-28-29)24(25,26)27/h6-19,21,35H,4-5,20,22H2,1-3H3,(H,37,38,39);5-10,12-18H,3-4,11H2,1-2H3,(H,36,37,38);8-13,17-18,25H,6-7,14-16H2,1-5H3,(H,35,36,37);7-12,14-16,20,27,31H,3-6,13H2,1-2H3,(H,33,34,35);9-16,18,21,27,29H,2-8,17H2,1H3,(H,33,34,35);8-9,11-14,20H,4-7,10H2,1-3H3,(H,31,32,33)/t;18-;25-;20-,27+;;20-/m.001.0/s1
InChIKeyNIXKZHYVWUSOKM-SLRNBOMWSA-N
MW3439.31 g/mol
LogP45.94
Rot. Bonds63

About 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid

4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid (PubChem CID 159793849) has the molecular formula C172H183Cl5F7N9O27S10 and a molecular weight of 3439.31 g/mol. Its IUPAC name is 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
PubChem CID159793849
Molecular FormulaC172H183Cl5F7N9O27S10
Molecular Weight3439.31 g/mol
Exact Mass3433.88
IUPAC Name4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)CCCS(=O)(=O)O)cc3)cc2)cc1.CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)CCCS(=O)(=O)O)s1.CCC[C@H](c1ccc(C(=O)CCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12.COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)CCCS(=O)(=O)O)s3)ccc2c1.Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)CCCS(=O)(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccc(Cl)cc2)cc1C(Nc1ccc(C(=O)CCCS(=O)(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C33H34ClNO4S.C30H26Cl2N2O5S2.C30H35F3O5S2.C28H29ClFNO4S2.C27H32ClN3O4S.C24H27F3N2O5S2/c1-33(2,3)28-15-10-23(11-16-28)24-13-18-30(19-14-24)35-22-27-12-17-29(34)21-31(27)25-6-8-26(9-7-25)32(36)5-4-20-40(37,38)39;1-18(29-9-10-30(40-29)28(35)4-3-11-41(36,37)38)34-27(17-26(33-34)22-13-23(31)16-24(32)14-22)21-6-5-20-15-25(39-2)8-7-19(20)12-21;1-19-17-23(18-20(2)28(19)21-8-10-22(11-9-21)29(3,4)5)38-25(14-15-30(31,32)33)27-13-12-26(39-27)24(34)7-6-16-40(35,36)37;1-3-5-20(25-11-12-26(36-25)24(32)6-4-13-37(33,34)35)27(18-7-9-19(29)10-8-18)22-16-31-28-21(22)14-17(2)15-23(28)30;1-19-25(18-31(30-19)24-15-11-22(28)12-16-24)27(21-6-3-2-4-7-21)29-23-13-9-20(10-14-23)26(32)8-5-17-36(33,34)35;1-4-6-20(22-9-8-21(35-22)19(30)7-5-10-36(31,32)33)34-18-11-15(2)23(16(3)12-18)29-14-17(13-28-29)24(25,26)27/h6-19,21,35H,4-5,20,22H2,1-3H3,(H,37,38,39);5-10,12-18H,3-4,11H2,1-2H3,(H,36,37,38);8-13,17-18,25H,6-7,14-16H2,1-5H3,(H,35,36,37);7-12,14-16,20,27,31H,3-6,13H2,1-2H3,(H,33,34,35);9-16,18,21,27,29H,2-8,17H2,1H3,(H,33,34,35);8-9,11-14,20H,4-7,10H2,1-3H3,(H,31,32,33)/t;18-;25-;20-,27+;;20-/m.001.0/s1
InChIKeyNIXKZHYVWUSOKM-SLRNBOMWSA-N
XLogP45.94
TPSA549.64 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds63
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003439.31
LogP ≤ 545.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

1-Tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;bis(2-chloro-5-propan-2-ylthiophene);3-cyclohexyl-1-propan-2-ylpyrazole;2,4-di(propan-2-yl)oxolane;1,3-di(propan-2-yl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;3-fluoro-2-methyl-6-propan-2-ylpyridine;1-fluoro-4-propan-2-ylbenzene;4-methyl-2-propan-2-ylthiophene;2-propan-2-ylindazole;(5-propan-2-yl-2-pyridinyl) trifluoromethanesulfonate;2-(5-propan-2-ylthiophen-2-yl)oxolane;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole;5-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)thiophene
CID 159180534

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid (CID 159793849) is 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid is CC(C)(C)c1ccc(-c2ccc(NCc3ccc(Cl)cc3-c3ccc(C(=O)CCCS(=O)(=O)O)cc3)cc2)cc1.CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)CCCS(=O)(=O)O)s1.CCC[C@H](c1ccc(C(=O)CCCS(=O)(=O)O)s1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12.COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)CCCS(=O)(=O)O)s3)ccc2c1.Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)CCCS(=O)(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.Cc1nn(-c2ccc(Cl)cc2)cc1C(Nc1ccc(C(=O)CCCS(=O)(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
The InChIKey is NIXKZHYVWUSOKM-SLRNBOMWSA-N. The full InChI is InChI=1S/C33H34ClNO4S.C30H26Cl2N2O5S2.C30H35F3O5S2.C28H29ClFNO4S2.C27H32ClN3O4S.C24H27F3N2O5S2/c1-33(2,3)28-15-10-23(11-16-28)24-13-18-30(19-14-24)35-22-27-12-17-29(34)21-31(27)25-6-8-26(9-7-25)32(36)5-4-20-40(37,38)39;1-18(29-9-10-30(40-29)28(35)4-3-11-41(36,37)38)34-27(17-26(33-34)22-13-23(31)16-24(32)14-22)21-6-5-20-15-25(39-2)8-7-19(20)12-21;1-19-17-23(18-20(2)28(19)21-8-10-22(11-9-21)29(3,4)5)38-25(14-15-30(31,32)33)27-13-12-26(39-27)24(34)7-6-16-40(35,36)37;1-3-5-20(25-11-12-26(36-25)24(32)6-4-13-37(33,34)35)27(18-7-9-19(29)10-8-18)22-16-31-28-21(22)14-17(2)15-23(28)30;1-19-25(18-31(30-19)24-15-11-22(28)12-16-24)27(21-6-3-2-4-7-21)29-23-13-9-20(10-14-23)26(32)8-5-17-36(33,34)35;1-4-6-20(22-9-8-21(35-22)19(30)7-5-10-36(31,32)33)34-18-11-15(2)23(16(3)12-18)29-14-17(13-28-29)24(25,26)27/h6-19,21,35H,4-5,20,22H2,1-3H3,(H,37,38,39);5-10,12-18H,3-4,11H2,1-2H3,(H,36,37,38);8-13,17-18,25H,6-7,14-16H2,1-5H3,(H,35,36,37);7-12,14-16,20,27,31H,3-6,13H2,1-2H3,(H,33,34,35);9-16,18,21,27,29H,2-8,17H2,1H3,(H,33,34,35);8-9,11-14,20H,4-7,10H2,1-3H3,(H,31,32,33)/t;18-;25-;20-,27+;;20-/m.001.0/s1.
What are the key properties of 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid?
4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid has a molecular weight of 3439.31 g/mol, XLogP of 45.94, 63 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-(4-tert-butylphenyl)anilino]methyl]-5-chlorophenyl]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1R,2S)-1-(4-chlorophenyl)-1-(7-fluoro-5-methyl-1H-indol-3-yl)pentan-2-yl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[4-[[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]phenyl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid;4-[5-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]thiophen-2-yl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 159793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).