4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C147H173Cl5F3N29O20S11 — CID 159015994

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESCC(C)[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1.Cc1ccc2c(c1)C1(CCNCC1)CN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.O=C(Cn1ccc2ccc(Cl)cc21)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C1.O=C1N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCCN1C1Cc2ccccc2C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H29ClF3N5O3S.C27H30ClN5O4S2.C26H29N5O3S2.C22H22Cl2N4O4S2.C22H21ClN6O3S2.C22H22N4O3S2.10H2/c1-19(37-12-2-3-20-17-22(29)5-10-25(20)37)27(38)36-15-13-35(14-16-36)23-6-8-24(9-7-23)41(39,40)34-26-11-4-21(18-33-26)28(30,31)32;1-18(2)25(33-12-3-4-19-16-20(28)5-10-23(19)33)26(35)31-13-14-32(24(34)17-31)21-6-8-22(9-7-21)39(36,37)30-27-29-11-15-38-27;1-18-2-7-22-21(16-18)26(9-11-27-12-10-26)17-31(22)23-8-14-30(24(23)32)19-3-5-20(6-4-19)36(33,34)29-25-28-13-15-35-25;1-15(32-19-7-3-6-18(23)20(19)24)21(29)28-11-9-27(10-12-28)16-4-2-5-17(14-16)34(30,31)26-22-25-8-13-33-22;23-16-2-1-15-7-9-29(20(15)11-16)13-21(30)26-17-8-10-28(12-17)18-3-5-19(6-4-18)34(31,32)27-22-24-14-25-33-22;27-22-25(11-3-12-26(22)19-14-16-4-1-2-5-17(16)15-19)18-6-8-20(9-7-18)31(28,29)24-21-23-10-13-30-21;;;;;;;;;;/h4-11,17-19H,2-3,12-16H2,1H3,(H,33,34);5-11,15-16,18,25H,3-4,12-14,17H2,1-2H3,(H,29,30);2-7,13,15-16,23,27H,8-12,14,17H2,1H3,(H,28,29);2-8,13-15H,9-12H2,1H3,(H,25,26);1-7,9,11,14,17H,8,10,12-13H2,(H,26,30)(H,24,25,27);1-2,4-10,13,19H,3,11-12,14-15H2,(H,23,24);10*1H/t19-;25-;23-;15-;17-;;;;;;;;;;;/m10000.........../s1
InChIKeyJTCCHFZDIMMICI-RKLRHLLKSA-N
MW3253.18 g/mol
LogP26.71
Rot. Bonds37

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159015994) has the molecular formula C147H173Cl5F3N29O20S11 and a molecular weight of 3253.18 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID159015994
Molecular FormulaC147H173Cl5F3N29O20S11
Molecular Weight3253.18 g/mol
Exact Mass3247.87
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESCC(C)[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1.Cc1ccc2c(c1)C1(CCNCC1)CN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.O=C(Cn1ccc2ccc(Cl)cc21)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C1.O=C1N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCCN1C1Cc2ccccc2C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H29ClF3N5O3S.C27H30ClN5O4S2.C26H29N5O3S2.C22H22Cl2N4O4S2.C22H21ClN6O3S2.C22H22N4O3S2.10H2/c1-19(37-12-2-3-20-17-22(29)5-10-25(20)37)27(38)36-15-13-35(14-16-36)23-6-8-24(9-7-23)41(39,40)34-26-11-4-21(18-33-26)28(30,31)32;1-18(2)25(33-12-3-4-19-16-20(28)5-10-23(19)33)26(35)31-13-14-32(24(34)17-31)21-6-8-22(9-7-21)39(36,37)30-27-29-11-15-38-27;1-18-2-7-22-21(16-18)26(9-11-27-12-10-26)17-31(22)23-8-14-30(24(23)32)19-3-5-20(6-4-19)36(33,34)29-25-28-13-15-35-25;1-15(32-19-7-3-6-18(23)20(19)24)21(29)28-11-9-27(10-12-28)16-4-2-5-17(14-16)34(30,31)26-22-25-8-13-33-22;23-16-2-1-15-7-9-29(20(15)11-16)13-21(30)26-17-8-10-28(12-17)18-3-5-19(6-4-18)34(31,32)27-22-24-14-25-33-22;27-22-25(11-3-12-26(22)19-14-16-4-1-2-5-17(16)15-19)18-6-8-20(9-7-18)31(28,29)24-21-23-10-13-30-21;;;;;;;;;;/h4-11,17-19H,2-3,12-16H2,1H3,(H,33,34);5-11,15-16,18,25H,3-4,12-14,17H2,1-2H3,(H,29,30);2-7,13,15-16,23,27H,8-12,14,17H2,1H3,(H,28,29);2-8,13-15H,9-12H2,1H3,(H,25,26);1-7,9,11,14,17H,8,10,12-13H2,(H,26,30)(H,24,25,27);1-2,4-10,13,19H,3,11-12,14-15H2,(H,23,24);10*1H/t19-;25-;23-;15-;17-;;;;;;;;;;;/m10000.........../s1
InChIKeyJTCCHFZDIMMICI-RKLRHLLKSA-N
XLogP26.71
TPSA567.08 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds37
Heavy Atoms215
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003253.18
LogP ≤ 526.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159015994) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC(C)[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1.Cc1ccc2c(c1)C1(CCNCC1)CN2[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.O=C(Cn1ccc2ccc(Cl)cc21)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C1.O=C1N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCCN1C1Cc2ccccc2C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is JTCCHFZDIMMICI-RKLRHLLKSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3S.C27H30ClN5O4S2.C26H29N5O3S2.C22H22Cl2N4O4S2.C22H21ClN6O3S2.C22H22N4O3S2.10H2/c1-19(37-12-2-3-20-17-22(29)5-10-25(20)37)27(38)36-15-13-35(14-16-36)23-6-8-24(9-7-23)41(39,40)34-26-11-4-21(18-33-26)28(30,31)32;1-18(2)25(33-12-3-4-19-16-20(28)5-10-23(19)33)26(35)31-13-14-32(24(34)17-31)21-6-8-22(9-7-21)39(36,37)30-27-29-11-15-38-27;1-18-2-7-22-21(16-18)26(9-11-27-12-10-26)17-31(22)23-8-14-30(24(23)32)19-3-5-20(6-4-19)36(33,34)29-25-28-13-15-35-25;1-15(32-19-7-3-6-18(23)20(19)24)21(29)28-11-9-27(10-12-28)16-4-2-5-17(14-16)34(30,31)26-22-25-8-13-33-22;23-16-2-1-15-7-9-29(20(15)11-16)13-21(30)26-17-8-10-28(12-17)18-3-5-19(6-4-18)34(31,32)27-22-24-14-25-33-22;27-22-25(11-3-12-26(22)19-14-16-4-1-2-5-17(16)15-19)18-6-8-20(9-7-18)31(28,29)24-21-23-10-13-30-21;;;;;;;;;;/h4-11,17-19H,2-3,12-16H2,1H3,(H,33,34);5-11,15-16,18,25H,3-4,12-14,17H2,1-2H3,(H,29,30);2-7,13,15-16,23,27H,8-12,14,17H2,1H3,(H,28,29);2-8,13-15H,9-12H2,1H3,(H,25,26);1-7,9,11,14,17H,8,10,12-13H2,(H,26,30)(H,24,25,27);1-2,4-10,13,19H,3,11-12,14-15H2,(H,23,24);10*1H/t19-;25-;23-;15-;17-;;;;;;;;;;;/m10000.........../s1.
What are the key properties of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 3253.18 g/mol, XLogP of 26.71, 37 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;2-(6-chloroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]acetamide;3-[4-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(2,3-dihydro-1H-inden-2-yl)-2-oxo-1,3-diazinan-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159015994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).