2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide

C12H13ClN2O2S — CID 107030749

IUPAC2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
SMILESO=C1CCC(CNC(=O)c2cc(S)ccc2Cl)N1
InChIInChI=1S/C12H13ClN2O2S/c13-10-3-2-8(18)5-9(10)12(17)14-6-7-1-4-11(16)15-7/h2-3,5,7,18H,1,4,6H2,(H,14,17)(H,15,16)
InChIKeyVCSSIUCBUAMSHX-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.64
Rot. Bonds3

About 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide

2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide (PubChem CID 107030749) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
PubChem CID107030749
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
SMILESO=C1CCC(CNC(=O)c2cc(S)ccc2Cl)N1
InChIInChI=1S/C12H13ClN2O2S/c13-10-3-2-8(18)5-9(10)12(17)14-6-7-1-4-11(16)15-7/h2-3,5,7,18H,1,4,6H2,(H,14,17)(H,15,16)
InChIKeyVCSSIUCBUAMSHX-UHFFFAOYSA-N
XLogP1.64
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.64
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

4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 107030755
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
CID 107027247
2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide
CID 107031032
2,4-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 113345292
2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 107188968
5-amino-2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 114045997
2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
5-chloro-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-propoxybenzamide
CID 97221382
3-bromo-5-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103827007
2-fluoro-3-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 80711647
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 103925282
3,5-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103908657

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide (CID 107030749) is 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide is O=C1CCC(CNC(=O)c2cc(S)ccc2Cl)N1.
What is the InChIKey of 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide?
The InChIKey is VCSSIUCBUAMSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-10-3-2-8(18)5-9(10)12(17)14-6-7-1-4-11(16)15-7/h2-3,5,7,18H,1,4,6H2,(H,14,17)(H,15,16).
What are the key properties of 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide?
2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide has a molecular weight of 284.77 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).