2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride

C14H17BrClNO3S — CID 107176181

IUPAC2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
SMILESCC1(C)CCCC1C(=O)Nc1ccc(S(=O)(=O)Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO3S/c1-14(2)7-3-4-10(14)13(18)17-9-5-6-12(11(15)8-9)21(16,19)20/h5-6,8,10H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyKEQWTLRELPGSDS-UHFFFAOYSA-N
MW394.72 g/mol
LogP4.14
Rot. Bonds3

About 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride

2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride (PubChem CID 107176181) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
PubChem CID107176181
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
SMILESCC1(C)CCCC1C(=O)Nc1ccc(S(=O)(=O)Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO3S/c1-14(2)7-3-4-10(14)13(18)17-9-5-6-12(11(15)8-9)21(16,19)20/h5-6,8,10H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyKEQWTLRELPGSDS-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-bromophenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174941
2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride
CID 62586848
2-bromo-4-[(2-methylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107176182
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294
N-(3-amino-4-ethylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174844
N-(2-bromo-4-methylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920682
N-(4-hydroxy-3-methylphenyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107179808
N-(5-fluoro-2-sulfamoylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107182877
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920538
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181364
N-(3-chloro-4-sulfamoylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107002039
2,2-dimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)cyclohexane-1-carboxamide
CID 44591253

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride (CID 107176181) is 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride is CC1(C)CCCC1C(=O)Nc1ccc(S(=O)(=O)Cl)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride?
The InChIKey is KEQWTLRELPGSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-14(2)7-3-4-10(14)13(18)17-9-5-6-12(11(15)8-9)21(16,19)20/h5-6,8,10H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride?
2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,2-dimethylcyclopentanecarbonyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 107176181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).