N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide

C20H23N3O4S — CID 16829829

IUPACN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H23N3O4S/c1-15-7-5-8-16(13-15)22-20(25)19(24)21-14-17-9-6-12-23(17)28(26,27)18-10-3-2-4-11-18/h2-5,7-8,10-11,13,17H,6,9,12,14H2,1H3,(H,21,24)(H,22,25)
InChIKeyDVHHVFOTQBOONC-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.90
Rot. Bonds5

About N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide

N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide (PubChem CID 16829829) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide
PubChem CID16829829
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H23N3O4S/c1-15-7-5-8-16(13-15)22-20(25)19(24)21-14-17-9-6-12-23(17)28(26,27)18-10-3-2-4-11-18/h2-5,7-8,10-11,13,17H,6,9,12,14H2,1H3,(H,21,24)(H,22,25)
InChIKeyDVHHVFOTQBOONC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide?
The IUPAC name of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide (CID 16829829) is N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide?
The InChIKey is DVHHVFOTQBOONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-7-5-8-16(13-15)22-20(25)19(24)21-14-17-9-6-12-23(17)28(26,27)18-10-3-2-4-11-18/h2-5,7-8,10-11,13,17H,6,9,12,14H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide?
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-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-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(3-methylphenyl)oxamide is sourced from PubChem (CID 16829829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).