1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane

C13H17BrClNO2S — CID 106612325

IUPAC1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
SMILESCC1CCCCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO2S/c1-10-5-3-2-4-8-16(10)19(17,18)11-6-7-13(15)12(14)9-11/h6-7,9-10H,2-5,8H2,1H3
InChIKeyBVBGMVQWTYKJRH-UHFFFAOYSA-N
MW366.71 g/mol
LogP4.06
Rot. Bonds2

About 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane

1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane (PubChem CID 106612325) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
PubChem CID106612325
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
SMILESCC1CCCCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO2S/c1-10-5-3-2-4-8-16(10)19(17,18)11-6-7-13(15)12(14)9-11/h6-7,9-10H,2-5,8H2,1H3
InChIKeyBVBGMVQWTYKJRH-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
CID 106606149
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607
1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
CID 106613057
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2239887
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
(2R)-1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716985
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline
CID 54067483

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane (CID 106612325) is 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane is CC1CCCCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane?
The InChIKey is BVBGMVQWTYKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-10-5-3-2-4-8-16(10)19(17,18)11-6-7-13(15)12(14)9-11/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane?
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane has a molecular weight of 366.71 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane is sourced from PubChem (CID 106612325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).