(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

C18H23NO3S2 — CID 92502814

IUPAC(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCC[C@@H]2c2sccc2C)cc1
InChIInChI=1S/C18H23NO3S2/c1-14-11-13-23-18(14)17-6-4-3-5-12-19(17)24(20,21)16-9-7-15(22-2)8-10-16/h7-11,13,17H,3-6,12H2,1-2H3/t17-/m1/s1
InChIKeyUFUYQDXFVZLOGH-QGZVFWFLSA-N
MW365.52 g/mol
LogP4.37
Rot. Bonds4

About (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (PubChem CID 92502814) has the molecular formula C18H23NO3S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
PubChem CID92502814
Molecular FormulaC18H23NO3S2
Molecular Weight365.52 g/mol
Exact Mass365.11
IUPAC Name(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCC[C@@H]2c2sccc2C)cc1
InChIInChI=1S/C18H23NO3S2/c1-14-11-13-23-18(14)17-6-4-3-5-12-19(17)24(20,21)16-9-7-15(22-2)8-10-16/h7-11,13,17H,3-6,12H2,1-2H3/t17-/m1/s1
InChIKeyUFUYQDXFVZLOGH-QGZVFWFLSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502804
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586818
1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 53013040
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586834
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (CID 92502814) is (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is COc1ccc(S(=O)(=O)N2CCCCC[C@@H]2c2sccc2C)cc1.
What is the InChIKey of (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is UFUYQDXFVZLOGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23NO3S2/c1-14-11-13-23-18(14)17-6-4-3-5-12-19(17)24(20,21)16-9-7-15(22-2)8-10-16/h7-11,13,17H,3-6,12H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 365.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 92502814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).