4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide

C21H25ClN2O4S — CID 174347208

IUPAC4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3[C@@H](C)O)c2)c(C)cc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-13-11-20(14(2)10-18(13)22)29(27,28)23-17-7-4-6-16(12-17)21(26)24-9-5-8-19(24)15(3)25/h4,6-7,10-12,15,19,23,25H,5,8-9H2,1-3H3/t15-,19+/m1/s1
InChIKeyVBWGCLGQTMIKRQ-BEFAXECRSA-N
MW436.96 g/mol
LogP3.74
Rot. Bonds5

About 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 174347208) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID174347208
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3[C@@H](C)O)c2)c(C)cc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-13-11-20(14(2)10-18(13)22)29(27,28)23-17-7-4-6-16(12-17)21(26)24-9-5-8-19(24)15(3)25/h4,6-7,10-12,15,19,23,25H,5,8-9H2,1-3H3/t15-,19+/m1/s1
InChIKeyVBWGCLGQTMIKRQ-BEFAXECRSA-N
XLogP3.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50816110
(2R)-N-[(2S)-butan-2-yl]-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728260
4-chloro-N-[3-fluoro-5-[(2R)-2-methylpyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 171822781
(2R)-N-butyl-1-[3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728376
N-butan-2-yl-1-[3-[(4-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46375219
1-[3-(benzenesulfonamido)benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 50816019
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
(2S)-1-[3-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92728389
(2S)-N-butyl-1-[3-[(2-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92728373
(2S)-1-[3-(benzenesulfonamido)benzoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 92728331
4-chloro-N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 17377299

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide (CID 174347208) is 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3[C@@H](C)O)c2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is VBWGCLGQTMIKRQ-BEFAXECRSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-13-11-20(14(2)10-18(13)22)29(27,28)23-17-7-4-6-16(12-17)21(26)24-9-5-8-19(24)15(3)25/h4,6-7,10-12,15,19,23,25H,5,8-9H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 436.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 174347208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).