N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C20H22ClN3O4S — CID 18574816

IUPACN'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-14-7-9-18(10-8-14)29(27,28)24-11-3-6-17(24)13-22-19(25)20(26)23-16-5-2-4-15(21)12-16/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyUQRLAOXMUYAHNU-UHFFFAOYSA-N
MW435.93 g/mol
LogP2.56
Rot. Bonds5

About N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 18574816) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID18574816
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-14-7-9-18(10-8-14)29(27,28)24-11-3-6-17(24)13-22-19(25)20(26)23-16-5-2-4-15(21)12-16/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyUQRLAOXMUYAHNU-UHFFFAOYSA-N
XLogP2.56
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.56
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

1-(3-chlorophenyl)-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286181
N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222523
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829887
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286174
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829914
N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 18574816) is N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is UQRLAOXMUYAHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-14-7-9-18(10-8-14)29(27,28)24-11-3-6-17(24)13-22-19(25)20(26)23-16-5-2-4-15(21)12-16/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 435.93 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18574816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).