3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen — IUPAC name, SMILES, InChIKey & properties

Name: 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 157230872) has the molecular formula C77H94ClN15O9S5 and a molecular weight of 1569.48 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name	3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID	157230872
Molecular Formula	C77H94ClN15O9S5
Molecular Weight	1569.48 g/mol
Exact Mass	1567.57
IUPAC Name	3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILES	C[C@@H](C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccccc21.Cc1c(C)n(C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c2ccccc12.[H][H].[H][H].[H][H].[H][H].[H][H]
InChI	InChI=1S/C27H30N6O3S.C25H28ClN5O3S2.C25H26N4O3S2.5H2/c1-19-20(2)33(25-7-5-4-6-24(19)25)21(3)27(34)32-16-14-31(15-17-32)22-8-10-23(11-9-22)37(35,36)30-26-12-13-28-18-29-26;1-18(31-10-3-4-19-16-20(26)7-8-23(19)31)24(32)30-13-11-29(12-14-30)21-5-2-6-22(17-21)36(33,34)28-25-27-9-15-35-25;1-18(29-16-12-21-4-2-3-5-23(21)29)24(30)28-14-10-20(11-15-28)19-6-8-22(9-7-19)34(31,32)27-25-26-13-17-33-25;;;;;/h4-13,18,21H,14-17H2,1-3H3,(H,28,29,30);2,5-9,15-18H,3-4,10-14H2,1H3,(H,27,28);2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,26,27);51H/t;218-;;;;;/m.01...../s1
InChIKey	AUBUECLWLQORPS-TYPLWRQPSA-N
XLogP	13.94
TPSA	270.58 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	18
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1569.48
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Analyze 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-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 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 157230872) is 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CC1)N1CCCc2cc(Cl)ccc21.C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccccc21.Cc1c(C)n(C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)c2ccccc12.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is AUBUECLWLQORPS-TYPLWRQPSA-N. The full InChI is InChI=1S/C27H30N6O3S.C25H28ClN5O3S2.C25H26N4O3S2.5H2/c1-19-20(2)33(25-7-5-4-6-24(19)25)21(3)27(34)32-16-14-31(15-17-32)22-8-10-23(11-9-22)37(35,36)30-26-12-13-28-18-29-26;1-18(31-10-3-4-19-16-20(26)7-8-23(19)31)24(32)30-13-11-29(12-14-30)21-5-2-6-22(17-21)36(33,34)28-25-27-9-15-35-25;1-18(29-16-12-21-4-2-3-5-23(21)29)24(30)28-14-10-20(11-15-28)19-6-8-22(9-7-19)34(31,32)27-25-26-13-17-33-25;;;;;/h4-13,18,21H,14-17H2,1-3H3,(H,28,29,30);2,5-9,15-18H,3-4,10-14H2,1H3,(H,27,28);2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,26,27);5*1H/t;2*18-;;;;;/m.01...../s1.

What are the key properties of 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

Where does this data come from?

All data for 3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(2,3-dimethylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157230872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).