4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide

C13H16BrNOS — CID 107023881

IUPAC4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide
SMILESCC1(NC(=O)c2ccc(Br)cc2S)CCCC1
InChIInChI=1S/C13H16BrNOS/c1-13(6-2-3-7-13)15-12(16)10-5-4-9(14)8-11(10)17/h4-5,8,17H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyUVGDOHBDOFFBBD-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.80
Rot. Bonds2

About 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide

4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide (PubChem CID 107023881) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide
PubChem CID107023881
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide
SMILESCC1(NC(=O)c2ccc(Br)cc2S)CCCC1
InChIInChI=1S/C13H16BrNOS/c1-13(6-2-3-7-13)15-12(16)10-5-4-9(14)8-11(10)17/h4-5,8,17H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyUVGDOHBDOFFBBD-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(1-methylcyclobutyl)benzamide
CID 103883316
5-bromo-2-hydroxy-N-(1-methylcyclohexyl)benzamide
CID 107729723
4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
CID 107027442
2-bromo-5-methyl-N-(1-methylcyclopentyl)benzamide
CID 80987670
4-bromo-2-methyl-N-(4-methylpiperidin-4-yl)benzamide
CID 114696498
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
CID 107032909
2-bromo-5-methyl-N-(1-methylcyclohexyl)benzamide
CID 80972166
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
2-bromo-5-fluoro-N-(1-methylcyclohexyl)benzamide
CID 61217018
5-bromo-2-chloro-N-(4-methyloxan-4-yl)benzamide
CID 115759553
2-hydroxy-4-methyl-N-(1-methylcyclohexyl)benzamide
CID 61216850
2-bromo-3-methyl-N-(1-methylcyclopentyl)benzamide
CID 103853566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide (CID 107023881) is 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide is CC1(NC(=O)c2ccc(Br)cc2S)CCCC1.
What is the InChIKey of 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide?
The InChIKey is UVGDOHBDOFFBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-13(6-2-3-7-13)15-12(16)10-5-4-9(14)8-11(10)17/h4-5,8,17H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide?
4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide has a molecular weight of 314.25 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).