1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

C19H25NO2S2 — CID 22586818

IUPAC1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2c2sccc2C)cc1C
InChIInChI=1S/C19H25NO2S2/c1-14-8-9-17(13-16(14)3)24(21,22)20-11-6-4-5-7-18(20)19-15(2)10-12-23-19/h8-10,12-13,18H,4-7,11H2,1-3H3
InChIKeyGCUVQECKPYELGJ-UHFFFAOYSA-N
MW363.55 g/mol
LogP4.98
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (PubChem CID 22586818) has the molecular formula C19H25NO2S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
PubChem CID22586818
Molecular FormulaC19H25NO2S2
Molecular Weight363.55 g/mol
Exact Mass363.13
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2c2sccc2C)cc1C
InChIInChI=1S/C19H25NO2S2/c1-14-8-9-17(13-16(14)3)24(21,22)20-11-6-4-5-7-18(20)19-15(2)10-12-23-19/h8-10,12-13,18H,4-7,11H2,1-3H3
InChIKeyGCUVQECKPYELGJ-UHFFFAOYSA-N
XLogP4.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502804
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 53013040
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586834
4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22586795
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
2-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3-thiazole
CID 110750424
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 92502904
(2R)-2-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 26531225
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 53096226

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (CID 22586818) is 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is Cc1ccc(S(=O)(=O)N2CCCCCC2c2sccc2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is GCUVQECKPYELGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S2/c1-14-8-9-17(13-16(14)3)24(21,22)20-11-6-4-5-7-18(20)19-15(2)10-12-23-19/h8-10,12-13,18H,4-7,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 363.55 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 22586818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).