N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

C116H95Cl9F6N6O16S6 — CID 159068487

IUPACN-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1Cc1ccc(C(F)(F)F)cc1.Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1.O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H27F3N2O4S2.C23H22ClNO3S.C22H16Cl2F3NO3S.C21H16Cl3NO3S.C20H14Cl3NO3S/c1-18(22-11-13-23(14-12-22)28(36)35-41(38,39)25-7-5-4-6-8-25)34-29(37)27-20(3)40-19(2)26(27)17-21-9-15-24(16-10-21)30(31,32)33;1-13(17-7-9-18(10-8-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-5-4-6-19(24)11-16;1-11(13-5-7-14(8-6-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-3-2-4-15(9-12)22(25,26)27;1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12;21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h4-16,18H,17H2,1-3H3,(H,34,37)(H,35,36);4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28);2-9,11H,10H2,1H3,(H,28,29)(H,30,31);2-9,11H,10H2,1H3,(H,25,26)(H,27,28);1-8H,9-10H2,(H,24,25)(H,26,27)/t18-;13-;2*11-;/m0001./s1
InChIKeyJZIRQXCOVVIMEP-WMOUFDGSSA-N
MW2454.53 g/mol
LogP31.65
Rot. Bonds32

About N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 159068487) has the molecular formula C116H95Cl9F6N6O16S6 and a molecular weight of 2454.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound NameN-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID159068487
Molecular FormulaC116H95Cl9F6N6O16S6
Molecular Weight2454.53 g/mol
Exact Mass2448.22
IUPAC NameN-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1Cc1ccc(C(F)(F)F)cc1.Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1.O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H27F3N2O4S2.C23H22ClNO3S.C22H16Cl2F3NO3S.C21H16Cl3NO3S.C20H14Cl3NO3S/c1-18(22-11-13-23(14-12-22)28(36)35-41(38,39)25-7-5-4-6-8-25)34-29(37)27-20(3)40-19(2)26(27)17-21-9-15-24(16-10-21)30(31,32)33;1-13(17-7-9-18(10-8-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-5-4-6-19(24)11-16;1-11(13-5-7-14(8-6-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-3-2-4-15(9-12)22(25,26)27;1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12;21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h4-16,18H,17H2,1-3H3,(H,34,37)(H,35,36);4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28);2-9,11H,10H2,1H3,(H,28,29)(H,30,31);2-9,11H,10H2,1H3,(H,25,26)(H,27,28);1-8H,9-10H2,(H,24,25)(H,26,27)/t18-;13-;2*11-;/m0001./s1
InChIKeyJZIRQXCOVVIMEP-WMOUFDGSSA-N
XLogP31.65
TPSA357.94 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.53
LogP ≤ 531.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 159068487) is N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1Cc1ccc(C(F)(F)F)cc1.Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1.O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JZIRQXCOVVIMEP-WMOUFDGSSA-N. The full InChI is InChI=1S/C30H27F3N2O4S2.C23H22ClNO3S.C22H16Cl2F3NO3S.C21H16Cl3NO3S.C20H14Cl3NO3S/c1-18(22-11-13-23(14-12-22)28(36)35-41(38,39)25-7-5-4-6-8-25)34-29(37)27-20(3)40-19(2)26(27)17-21-9-15-24(16-10-21)30(31,32)33;1-13(17-7-9-18(10-8-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-5-4-6-19(24)11-16;1-11(13-5-7-14(8-6-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-3-2-4-15(9-12)22(25,26)27;1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12;21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h4-16,18H,17H2,1-3H3,(H,34,37)(H,35,36);4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28);2-9,11H,10H2,1H3,(H,28,29)(H,30,31);2-9,11H,10H2,1H3,(H,25,26)(H,27,28);1-8H,9-10H2,(H,24,25)(H,26,27)/t18-;13-;2*11-;/m0001./s1.
What are the key properties of N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 2454.53 g/mol, XLogP of 31.65, 32 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 159068487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).