(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane

C19H23NO3S — CID 38257342

IUPAC(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3S/c1-23-17-13-11-16(12-14-17)19-10-6-3-7-15-20(19)24(21,22)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,19H,3,6-7,10,15H2,1H3/t19-/m1/s1
InChIKeyGOKATAHVVKFRAQ-LJQANCHMSA-N
MW345.46 g/mol
LogP4.00
Rot. Bonds4

About (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane

(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane (PubChem CID 38257342) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
PubChem CID38257342
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3S/c1-23-17-13-11-16(12-14-17)19-10-6-3-7-15-20(19)24(21,22)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,19H,3,6-7,10,15H2,1H3/t19-/m1/s1
InChIKeyGOKATAHVVKFRAQ-LJQANCHMSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 30287737
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane?
The IUPAC name of (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane (CID 38257342) is (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane.
What is the SMILES notation for (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane?
The canonical SMILES for (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane is COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane?
The InChIKey is GOKATAHVVKFRAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-23-17-13-11-16(12-14-17)19-10-6-3-7-15-20(19)24(21,22)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,19H,3,6-7,10,15H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane?
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane has a molecular weight of 345.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane is sourced from PubChem (CID 38257342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).