4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride

C14H17Cl2NO3S — CID 65397242

IUPAC4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CCCN(C(=O)c2cc(S(=O)(=O)Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2NO3S/c1-10-3-2-7-17(8-6-10)14(18)12-9-11(21(16,19)20)4-5-13(12)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyOICYIJPOAPKOAA-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.53
Rot. Bonds2

About 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride

4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65397242) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride
PubChem CID65397242
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CCCN(C(=O)c2cc(S(=O)(=O)Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2NO3S/c1-10-3-2-7-17(8-6-10)14(18)12-9-11(21(16,19)20)4-5-13(12)15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyOICYIJPOAPKOAA-UHFFFAOYSA-N
XLogP3.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(2,3-dimethylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65397198
4-chloro-3-fluoro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 81454088
N-[4-chloro-3-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 30398633
[2-chloro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-ethylpiperazin-1-yl)methanone
CID 28591390
N-benzyl-4-chloro-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24540046
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
3-chloro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366949
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride (CID 65397242) is 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride is CC1CCCN(C(=O)c2cc(S(=O)(=O)Cl)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is OICYIJPOAPKOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-10-3-2-7-17(8-6-10)14(18)12-9-11(21(16,19)20)4-5-13(12)15/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride?
4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 350.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methylazepane-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65397242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).