N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide

C20H23N3O4S — CID 7286014

IUPACN-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-9-11-16(12-10-15)22-20(25)19(24)21-14-17-6-5-13-23(17)28(26,27)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyINALPJTXMWROPL-KRWDZBQOSA-N
MW401.49 g/mol
LogP1.90
Rot. Bonds5

About N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide

N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide (PubChem CID 7286014) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
PubChem CID7286014
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-9-11-16(12-10-15)22-20(25)19(24)21-14-17-6-5-13-23(17)28(26,27)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyINALPJTXMWROPL-KRWDZBQOSA-N
XLogP1.90
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
CID 7286107
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574816
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877
N'-(2-methoxyphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222495
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286054
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide?
The IUPAC name of N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide (CID 7286014) is N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide.
What is the SMILES notation for N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide?
The canonical SMILES for N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide?
The InChIKey is INALPJTXMWROPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-9-11-16(12-10-15)22-20(25)19(24)21-14-17-6-5-13-23(17)28(26,27)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide?
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 401.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 7286014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).