1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane

C19H25NO2S2 — CID 53096178

IUPAC1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCCC2c2ccc(C)s2)c1
InChIInChI=1S/C19H25NO2S2/c1-14-8-9-15(2)19(13-14)24(21,22)20-12-6-4-5-7-17(20)18-11-10-16(3)23-18/h8-11,13,17H,4-7,12H2,1-3H3
InChIKeyAKJDOPUCJUOWKN-UHFFFAOYSA-N
MW363.55 g/mol
LogP4.98
Rot. Bonds3

About 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane

1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane (PubChem CID 53096178) has the molecular formula C19H25NO2S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
PubChem CID53096178
Molecular FormulaC19H25NO2S2
Molecular Weight363.55 g/mol
Exact Mass363.13
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCCC2c2ccc(C)s2)c1
InChIInChI=1S/C19H25NO2S2/c1-14-8-9-15(2)19(13-14)24(21,22)20-12-6-4-5-7-17(20)18-11-10-16(3)23-18/h8-11,13,17H,4-7,12H2,1-3H3
InChIKeyAKJDOPUCJUOWKN-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)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
(2S)-1-(4-tert-butylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 93076646
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 92502904
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
CID 63397489
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
(2S)-2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 92502946
(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502924
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61128133
N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
CID 7280594

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane (CID 53096178) is 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane is Cc1ccc(C)c(S(=O)(=O)N2CCCCCC2c2ccc(C)s2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
The InChIKey is AKJDOPUCJUOWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S2/c1-14-8-9-15(2)19(13-14)24(21,22)20-12-6-4-5-7-17(20)18-11-10-16(3)23-18/h8-11,13,17H,4-7,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane?
1-(2,5-dimethylphenyl)sulfonyl-2-(5-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-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane is sourced from PubChem (CID 53096178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).