(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane

C17H21NO2S2 — CID 92502924

IUPAC(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
SMILESCc1ccccc1S(=O)(=O)N1CCCCC[C@@H]1c1cccs1
InChIInChI=1S/C17H21NO2S2/c1-14-8-4-5-11-17(14)22(19,20)18-12-6-2-3-9-15(18)16-10-7-13-21-16/h4-5,7-8,10-11,13,15H,2-3,6,9,12H2,1H3/t15-/m1/s1
InChIKeyQQGLXWQPZFKAMT-OAHLLOKOSA-N
MW335.49 g/mol
LogP4.36
Rot. Bonds3

About (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane

(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane (PubChem CID 92502924) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
PubChem CID92502924
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
SMILESCc1ccccc1S(=O)(=O)N1CCCCC[C@@H]1c1cccs1
InChIInChI=1S/C17H21NO2S2/c1-14-8-4-5-11-17(14)22(19,20)18-12-6-2-3-9-15(18)16-10-7-13-21-16/h4-5,7-8,10-11,13,15H,2-3,6,9,12H2,1H3/t15-/m1/s1
InChIKeyQQGLXWQPZFKAMT-OAHLLOKOSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61128133
3-methyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61125963
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
1-(2-methylphenyl)sulfonyl-2-(1H-pyrazol-5-yl)piperidine
CID 118741478
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole
CID 164630808
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
2-[1-(2-methylphenyl)sulfonylpiperidin-2-yl]-1H-indole
CID 113089044
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 51550798
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane?
The IUPAC name of (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane (CID 92502924) is (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane.
What is the SMILES notation for (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane?
The canonical SMILES for (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane is Cc1ccccc1S(=O)(=O)N1CCCCC[C@@H]1c1cccs1.
What is the InChIKey of (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane?
The InChIKey is QQGLXWQPZFKAMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-14-8-4-5-11-17(14)22(19,20)18-12-6-2-3-9-15(18)16-10-7-13-21-16/h4-5,7-8,10-11,13,15H,2-3,6,9,12H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane?
(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane has a molecular weight of 335.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane is sourced from PubChem (CID 92502924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).