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

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Related Compounds

N-(3,3-dimethylcyclopentyl)-3-fluoro-5-sulfamoylbenzamide
CID 115880821
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]benzenesulfonyl chloride
CID 106213459
4-chloro-N-(3,3-dimethylcyclopentyl)benzamide
CID 91506548
4-amino-N-(3,3-dimethylcyclopentyl)-3,5-difluorobenzamide
CID 114540712
N-(3,3-dimethylcyclopentyl)-5-iodothiophene-3-carboxamide
CID 115880826
N-(3,3-dimethylcyclopentyl)-4-methyl-3-sulfamoylbenzamide
CID 115880894
3-amino-5-bromo-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 103965099
5,6-dichloro-N-(3,3-dimethylcyclopentyl)pyridine-3-carboxamide
CID 113345464
N-(3,3-dimethylcyclopentyl)-4-fluoro-3-sulfamoylbenzamide
CID 115880589
3-amino-N-(3,3-dimethylcyclopentyl)-4-methylbenzamide
CID 114542653
N-(3,3-dimethylcyclopentyl)-5-hydroxypyridine-3-carboxamide
CID 113345728
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395

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).