4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

C50H58ClF4N11O6S4 — CID 158154385

IUPAC4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)n4ccc5c(F)cccc54)CC3)cc2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H27ClF3N5O3S2.C24H25FN6O3S2.3H2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30;1-16(31-11-10-20-21(25)4-3-5-22(20)31)23(32)30-14-12-29(13-15-30)18-6-8-19(9-7-18)36(33,34)28-24-26-17(2)27-35-24;;;/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32);3-11,16H,12-15H2,1-2H3,(H,26,27,28);3*1H/t17-;16-;;;/m10.../s1
InChIKeyFVMQPXUESCQTNN-RXPWVPRCSA-N
MW1148.80 g/mol
LogP9.49
Rot. Bonds12

About 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158154385) has the molecular formula C50H58ClF4N11O6S4 and a molecular weight of 1148.80 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
PubChem CID158154385
Molecular FormulaC50H58ClF4N11O6S4
Molecular Weight1148.80 g/mol
Exact Mass1147.31
IUPAC Name4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)n4ccc5c(F)cccc54)CC3)cc2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H27ClF3N5O3S2.C24H25FN6O3S2.3H2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30;1-16(31-11-10-20-21(25)4-3-5-22(20)31)23(32)30-14-12-29(13-15-30)18-6-8-19(9-7-18)36(33,34)28-24-26-17(2)27-35-24;;;/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32);3-11,16H,12-15H2,1-2H3,(H,26,27,28);3*1H/t17-;16-;;;/m10.../s1
InChIKeyFVMQPXUESCQTNN-RXPWVPRCSA-N
XLogP9.49
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.80
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate
CID 157247741
4-[4-[2-(6-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-(2-indol-1-ylpropanoyl)piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 157394654
4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 158535217
6-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide;6-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-6-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 158683453
4-[4-[2-(5,6-difluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-methyl-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158894356
4-[4-[(2R)-2-(5-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)acetyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-methyl-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158897011
3-(6-chloroindol-1-yl)-N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]propanamide;3-(2,3-dihydroindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide;1-quinolin-6-yl-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]urea;N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-[6-(trifluoromethyl)indol-1-yl]propanamide
CID 158900036
4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159040517
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide;4-[4-[(2R)-2-(6-chloro-7-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-4-(2-indol-1-ylpropanoyl)-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159592349
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide;4-[(3S)-4-[2-(6-chloroindol-1-yl)acetyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 159634184
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide;4-[(3S)-3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;4-(4-phenylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159667489
4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 160447019

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (CID 158154385) is 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(Cl)ccc21.Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@H](C)n4ccc5c(F)cccc54)CC3)cc2)n1.[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is FVMQPXUESCQTNN-RXPWVPRCSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3S2.C24H25FN6O3S2.3H2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30;1-16(31-11-10-20-21(25)4-3-5-22(20)31)23(32)30-14-12-29(13-15-30)18-6-8-19(9-7-18)36(33,34)28-24-26-17(2)27-35-24;;;/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32);3-11,16H,12-15H2,1-2H3,(H,26,27,28);3*1H/t17-;16-;;;/m10.../s1.
What are the key properties of 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1148.80 g/mol, XLogP of 9.49, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158154385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).