1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide

C13H15BrN2O2S — CID 107026043

IUPAC1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)c1cc(S)ccc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-15-12(17)11-3-2-6-16(11)13(18)9-7-8(19)4-5-10(9)14/h4-5,7,11,19H,2-3,6H2,1H3,(H,15,17)
InChIKeySEVCBUVUFHUQFH-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.09
Rot. Bonds2

About 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide

1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 107026043) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID107026043
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)c1cc(S)ccc1Br
InChIInChI=1S/C13H15BrN2O2S/c1-15-12(17)11-3-2-6-16(11)13(18)9-7-8(19)4-5-10(9)14/h4-5,7,11,19H,2-3,6H2,1H3,(H,15,17)
InChIKeySEVCBUVUFHUQFH-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-(2-methyl-5-sulfanylbenzoyl)pyrrolidine-2-carboxamide
CID 107026050
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
1-(2-bromo-5-methylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 80973644
1-(2-amino-4-bromobenzoyl)-N-methylpiperidine-2-carboxamide
CID 79719629
1-(5-amino-2-bromo-4-fluorobenzoyl)-N-methylpiperidine-2-carboxamide
CID 62815781
1-(3-bromothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 63374706
1-(2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61051030
1-(4-amino-2-chlorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61114622
1-(5-chloro-2-iodobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 113231971
1-(5-amino-2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 54978967
(2-bromo-5-sulfanylphenyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 107031486
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide (CID 107026043) is 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)c1cc(S)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SEVCBUVUFHUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-15-12(17)11-3-2-6-16(11)13(18)9-7-8(19)4-5-10(9)14/h4-5,7,11,19H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide?
1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-sulfanylbenzoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 107026043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).