(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane

C19H21F2NO3S — CID 99876889

IUPAC(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc([C@@H]2CCCCN(S(=O)(=O)c3c(F)cccc3F)C2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-25-16-10-8-14(9-11-16)15-5-2-3-12-22(13-15)26(23,24)19-17(20)6-4-7-18(19)21/h4,6-11,15H,2-3,5,12-13H2,1H3/t15-/m1/s1
InChIKeyZVNJRYICNXRGSY-OAHLLOKOSA-N
MW381.44 g/mol
LogP3.93
Rot. Bonds4

About (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane

(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane (PubChem CID 99876889) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
PubChem CID99876889
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc([C@@H]2CCCCN(S(=O)(=O)c3c(F)cccc3F)C2)cc1
InChIInChI=1S/C19H21F2NO3S/c1-25-16-10-8-14(9-11-16)15-5-2-3-12-22(13-15)26(23,24)19-17(20)6-4-7-18(19)21/h4,6-11,15H,2-3,5,12-13H2,1H3/t15-/m1/s1
InChIKeyZVNJRYICNXRGSY-OAHLLOKOSA-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

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Related Compounds

1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
3-(4-methoxyphenyl)-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidine
CID 121084286
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147281
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147273
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086
(3S)-3-(4-methoxyphenyl)-1-(3,3,3-trifluoropropylsulfonyl)azepane
CID 100713738
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 90593630
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(2-methoxyphenyl)pyrrolidine
CID 96507301
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The IUPAC name of (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane (CID 99876889) is (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane.
What is the SMILES notation for (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The canonical SMILES for (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane is COc1ccc([C@@H]2CCCCN(S(=O)(=O)c3c(F)cccc3F)C2)cc1.
What is the InChIKey of (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The InChIKey is ZVNJRYICNXRGSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-25-16-10-8-14(9-11-16)15-5-2-3-12-22(13-15)26(23,24)19-17(20)6-4-7-18(19)21/h4,6-11,15H,2-3,5,12-13H2,1H3/t15-/m1/s1.
What are the key properties of (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
(3S)-1-(2,6-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 (3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane is sourced from PubChem (CID 99876889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).