1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane

C19H21F2NO3S — CID 121147289

IUPAC1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-25-16-7-5-14(6-8-16)15-4-2-3-11-22(13-15)26(23,24)17-9-10-18(20)19(21)12-17/h5-10,12,15H,2-4,11,13H2,1H3
InChIKeyWBWLEPAEHIOTFK-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.93
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane

1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane (PubChem CID 121147289) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
PubChem CID121147289
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-25-16-7-5-14(6-8-16)15-4-2-3-11-22(13-15)26(23,24)17-9-10-18(20)19(21)12-17/h5-10,12,15H,2-4,11,13H2,1H3
InChIKeyWBWLEPAEHIOTFK-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 99876889
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147273
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147281
3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 121146815
(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
CID 100713738
(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-2-(4-methoxyphenyl)-1-methylpiperazine
CID 98750168

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane (CID 121147289) is 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The InChIKey is WBWLEPAEHIOTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-25-16-7-5-14(6-8-16)15-4-2-3-11-22(13-15)26(23,24)17-9-10-18(20)19(21)12-17/h5-10,12,15H,2-4,11,13H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane has a molecular weight of 381.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane is sourced from PubChem (CID 121147289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).