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

C17H23N3O4S — CID 18574840

IUPACN'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H23N3O4S/c1-12-4-8-15(9-5-12)25(23,24)20-10-2-3-14(20)11-18-16(21)17(22)19-13-6-7-13/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyKJBMILWUAOAXAW-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.54
Rot. Bonds5

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

N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 18574840) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID18574840
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H23N3O4S/c1-12-4-8-15(9-5-12)25(23,24)20-10-2-3-14(20)11-18-16(21)17(22)19-13-6-7-13/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyKJBMILWUAOAXAW-UHFFFAOYSA-N
XLogP0.54
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.54
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'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 18574840) is N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NC2CC2)cc1.
What is the InChIKey of N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is KJBMILWUAOAXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-12-4-8-15(9-5-12)25(23,24)20-10-2-3-14(20)11-18-16(21)17(22)19-13-6-7-13/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 365.46 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18574840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).