4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride

C14H17BrClNO3S — CID 65397267

IUPAC4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C14H17BrClNO3S/c1-10-5-3-2-4-8-17(10)14(18)12-9-11(21(16,19)20)6-7-13(12)15/h6-7,9-10H,2-5,8H2,1H3
InChIKeyHOKWJWCAZSKQEN-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.78
Rot. Bonds2

About 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride

4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65397267) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride
PubChem CID65397267
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C14H17BrClNO3S/c1-10-5-3-2-4-8-17(10)14(18)12-9-11(21(16,19)20)6-7-13(12)15/h6-7,9-10H,2-5,8H2,1H3
InChIKeyHOKWJWCAZSKQEN-UHFFFAOYSA-N
XLogP3.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65376127
5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
CID 65366989
4-chloro-3-(2,3-dimethylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65397198
3-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369073
1-methyl-5-(2-methylpiperidine-1-carbonyl)pyrrole-3-sulfonyl chloride
CID 65366871
4-chloro-N-methyl-3-(2-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 55331996
2,5-difluoro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369072
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017
4-bromo-3-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 65372749
2-bromo-4-fluoro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 65373226
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride (CID 65397267) is 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride is CC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is HOKWJWCAZSKQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-10-5-3-2-4-8-17(10)14(18)12-9-11(21(16,19)20)6-7-13(12)15/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride?
4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylazepane-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65397267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).