N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide

C19H20ClN3O4S — CID 56580125

IUPACN-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClN3O4S/c1-13(24)21-14-9-10-17(16(20)12-14)22-19(25)18-8-5-11-23(18)28(26,27)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyIAGRHABXBOEPSE-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.09
Rot. Bonds5

About N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide

N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide (PubChem CID 56580125) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
PubChem CID56580125
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC NameN-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClN3O4S/c1-13(24)21-14-9-10-17(16(20)12-14)22-19(25)18-8-5-11-23(18)28(26,27)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3,(H,21,24)(H,22,25)
InChIKeyIAGRHABXBOEPSE-UHFFFAOYSA-N
XLogP3.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 40830483
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
1-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperidine-2-carboxamide
CID 4312654
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
1-(3-acetylphenyl)sulfonyl-N-(3,4-dichlorophenyl)piperidine-2-carboxamide
CID 60539561
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
(2S)-1-(benzenesulfonyl)-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-2-carboxamide
CID 29447944
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
(2S)-1-(benzenesulfonyl)-N-(4-chloro-2-methoxy-5-methylphenyl)piperidine-2-carboxamide
CID 2526254
(2R)-1-(benzenesulfonyl)-N-(2,4-dimethylphenyl)piperidine-2-carboxamide
CID 8714416
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-2-carboxamide
CID 92887775
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-2-carboxamide
CID 92887776

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide (CID 56580125) is N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is IAGRHABXBOEPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-13(24)21-14-9-10-17(16(20)12-14)22-19(25)18-8-5-11-23(18)28(26,27)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide?
N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-2-chlorophenyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).