N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide

C11H12N2O2S — CID 106198052

IUPACN-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide
SMILESO=C1CC(NC(=O)c2ccc(S)cc2)CN1
InChIInChI=1S/C11H12N2O2S/c14-10-5-8(6-12-10)13-11(15)7-1-3-9(16)4-2-7/h1-4,8,16H,5-6H2,(H,12,14)(H,13,15)
InChIKeySMKGDOMNCRGNQZ-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.59
Rot. Bonds2

About N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide

N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide (PubChem CID 106198052) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide
PubChem CID106198052
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide
SMILESO=C1CC(NC(=O)c2ccc(S)cc2)CN1
InChIInChI=1S/C11H12N2O2S/c14-10-5-8(6-12-10)13-11(15)7-1-3-9(16)4-2-7/h1-4,8,16H,5-6H2,(H,12,14)(H,13,15)
InChIKeySMKGDOMNCRGNQZ-UHFFFAOYSA-N
XLogP0.59
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(3R)-5-oxopyrrolidin-3-yl]carbamoyl]benzoate
CID 95984956
N-(5-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)benzamide
CID 71789114
3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
CID 114156972
N-[(3R)-5-oxopyrrolidin-3-yl]thiophene-3-carboxamide
CID 95985002
N-(5-oxopyrrolidin-3-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 112534753
4-bromo-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 103951495
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
N-cyclopentyl-4-sulfanylbenzamide
CID 71194494
3-(methanesulfonamido)-4-methyl-N-(5-oxopyrrolidin-3-yl)benzamide
CID 136521548
N-piperidin-4-yl-4-sulfanylbenzamide
CID 107023949
N-(5-oxopyrrolidin-3-yl)-1H-indazole-6-carboxamide
CID 114156980
N-(6-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 62492175

Frequently Asked Questions

What is the IUPAC name of N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide?
The IUPAC name of N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide (CID 106198052) is N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide.
What is the SMILES notation for N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide?
The canonical SMILES for N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide is O=C1CC(NC(=O)c2ccc(S)cc2)CN1.
What is the InChIKey of N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide?
The InChIKey is SMKGDOMNCRGNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-10-5-8(6-12-10)13-11(15)7-1-3-9(16)4-2-7/h1-4,8,16H,5-6H2,(H,12,14)(H,13,15).
What are the key properties of N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide?
N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide has a molecular weight of 236.30 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxopyrrolidin-3-yl)-4-sulfanylbenzamide is sourced from PubChem (CID 106198052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).