3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride

C14H17BrClNO3S — CID 114546488

IUPAC3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride
SMILESCC1(C)CCC(NC(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H17BrClNO3S/c1-14(2)4-3-11(8-14)17-13(18)9-5-10(15)7-12(6-9)21(16,19)20/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyDARINRZMVSFYHJ-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.69
Rot. Bonds3

About 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride

3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 114546488) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride
PubChem CID114546488
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride
SMILESCC1(C)CCC(NC(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H17BrClNO3S/c1-14(2)4-3-11(8-14)17-13(18)9-5-10(15)7-12(6-9)21(16,19)20/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyDARINRZMVSFYHJ-UHFFFAOYSA-N
XLogP3.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride (CID 114546488) is 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride is CC1(C)CCC(NC(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is DARINRZMVSFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-14(2)4-3-11(8-14)17-13(18)9-5-10(15)7-12(6-9)21(16,19)20/h5-7,11H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride?
3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3,3-dimethylcyclopentyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 114546488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).