(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide

C23H24ClN3O5S2 — CID 126415837

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H24ClN3O5S2/c1-16-5-4-6-20(15-16)26-34(31,32)22-13-9-19(10-14-22)25-23(28)17(2)27(33(3,29)30)21-11-7-18(24)8-12-21/h4-15,17,26H,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyXPZFLAGPFCOCOT-KRWDZBQOSA-N
MW522.05 g/mol
LogP4.24
Rot. Bonds8

About (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide (PubChem CID 126415837) has the molecular formula C23H24ClN3O5S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
PubChem CID126415837
Molecular FormulaC23H24ClN3O5S2
Molecular Weight522.05 g/mol
Exact Mass521.08
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H24ClN3O5S2/c1-16-5-4-6-20(15-16)26-34(31,32)22-13-9-19(10-14-22)25-23(28)17(2)27(33(3,29)30)21-11-7-18(24)8-12-21/h4-15,17,26H,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyXPZFLAGPFCOCOT-KRWDZBQOSA-N
XLogP4.24
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 124554196
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 126414588
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]propanamide
CID 3893347
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
(2R)-N-(3-bromophenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 1265285
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
(2R)-N-(3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126384834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide (CID 126415837) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is XPZFLAGPFCOCOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24ClN3O5S2/c1-16-5-4-6-20(15-16)26-34(31,32)22-13-9-19(10-14-22)25-23(28)17(2)27(33(3,29)30)21-11-7-18(24)8-12-21/h4-15,17,26H,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 522.05 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 126415837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).