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

C13H17BrFNO2S — CID 113242607

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
SMILESCC1CCCCCN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2S/c1-10-5-3-2-4-8-16(10)19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3
InChIKeyDNOWHHBCGVJDSK-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.54
Rot. Bonds2

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

1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane (PubChem CID 113242607) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
PubChem CID113242607
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
SMILESCC1CCCCCN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2S/c1-10-5-3-2-4-8-16(10)19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3
InChIKeyDNOWHHBCGVJDSK-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2239887
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 103697332
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane (CID 113242607) is 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane is CC1CCCCCN1S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane?
The InChIKey is DNOWHHBCGVJDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-10-5-3-2-4-8-16(10)19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane?
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane has a molecular weight of 350.25 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane is sourced from PubChem (CID 113242607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).