1-(benzenesulfonyl)-2-thiophen-2-ylazepane

C16H19NO2S2 — CID 22586782

IUPAC1-(benzenesulfonyl)-2-thiophen-2-ylazepane
SMILESO=S(=O)(c1ccccc1)N1CCCCCC1c1cccs1
InChIInChI=1S/C16H19NO2S2/c18-21(19,14-8-3-1-4-9-14)17-12-6-2-5-10-15(17)16-11-7-13-20-16/h1,3-4,7-9,11,13,15H,2,5-6,10,12H2
InChIKeyLAAVELCDGLZORH-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.05
Rot. Bonds3

About 1-(benzenesulfonyl)-2-thiophen-2-ylazepane

1-(benzenesulfonyl)-2-thiophen-2-ylazepane (PubChem CID 22586782) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-thiophen-2-ylazepane
PubChem CID22586782
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name1-(benzenesulfonyl)-2-thiophen-2-ylazepane
SMILESO=S(=O)(c1ccccc1)N1CCCCCC1c1cccs1
InChIInChI=1S/C16H19NO2S2/c18-21(19,14-8-3-1-4-9-14)17-12-6-2-5-10-15(17)16-11-7-13-20-16/h1,3-4,7-9,11,13,15H,2,5-6,10,12H2
InChIKeyLAAVELCDGLZORH-UHFFFAOYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(2-methylphenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502924
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
1-(benzenesulfonyl)-2-(2-chlorophenyl)azepane
CID 53096134
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-2-thiophen-2-ylpyrrolidine
CID 134035739
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 51550798

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-thiophen-2-ylazepane?
The IUPAC name of 1-(benzenesulfonyl)-2-thiophen-2-ylazepane (CID 22586782) is 1-(benzenesulfonyl)-2-thiophen-2-ylazepane.
What is the SMILES notation for 1-(benzenesulfonyl)-2-thiophen-2-ylazepane?
The canonical SMILES for 1-(benzenesulfonyl)-2-thiophen-2-ylazepane is O=S(=O)(c1ccccc1)N1CCCCCC1c1cccs1.
What is the InChIKey of 1-(benzenesulfonyl)-2-thiophen-2-ylazepane?
The InChIKey is LAAVELCDGLZORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c18-21(19,14-8-3-1-4-9-14)17-12-6-2-5-10-15(17)16-11-7-13-20-16/h1,3-4,7-9,11,13,15H,2,5-6,10,12H2.
What are the key properties of 1-(benzenesulfonyl)-2-thiophen-2-ylazepane?
1-(benzenesulfonyl)-2-thiophen-2-ylazepane has a molecular weight of 321.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-thiophen-2-ylazepane is sourced from PubChem (CID 22586782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).