(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane

C19H22ClNO2S — CID 95078859

IUPAC(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
SMILESCc1cccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H22ClNO2S/c1-15-6-5-7-16(14-15)19-8-3-2-4-13-21(19)24(22,23)18-11-9-17(20)10-12-18/h5-7,9-12,14,19H,2-4,8,13H2,1H3/t19-/m0/s1
InChIKeyVAVSURLHEFUYDE-IBGZPJMESA-N
MW363.91 g/mol
LogP4.95
Rot. Bonds3

About (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane

(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane (PubChem CID 95078859) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
PubChem CID95078859
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
SMILESCc1cccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H22ClNO2S/c1-15-6-5-7-16(14-15)19-8-3-2-4-13-21(19)24(22,23)18-11-9-17(20)10-12-18/h5-7,9-12,14,19H,2-4,8,13H2,1H3/t19-/m0/s1
InChIKeyVAVSURLHEFUYDE-IBGZPJMESA-N
XLogP4.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
1-(5-chlorothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 50746966
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 95078996

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane (CID 95078859) is (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The canonical SMILES for (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane is Cc1cccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The InChIKey is VAVSURLHEFUYDE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-15-6-5-7-16(14-15)19-8-3-2-4-13-21(19)24(22,23)18-11-9-17(20)10-12-18/h5-7,9-12,14,19H,2-4,8,13H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane has a molecular weight of 363.91 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane is sourced from PubChem (CID 95078859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).