(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

C17H20FNO2S2 — CID 92502804

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1[C@@H]1CCCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO2S2/c1-13-10-12-22-17(13)16-5-3-2-4-11-19(16)23(20,21)15-8-6-14(18)7-9-15/h6-10,12,16H,2-5,11H2,1H3/t16-/m0/s1
InChIKeyAEGUGKVKIAUVKB-INIZCTEOSA-N
MW353.48 g/mol
LogP4.50
Rot. Bonds3

About (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (PubChem CID 92502804) has the molecular formula C17H20FNO2S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
PubChem CID92502804
Molecular FormulaC17H20FNO2S2
Molecular Weight353.48 g/mol
Exact Mass353.09
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1[C@@H]1CCCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO2S2/c1-13-10-12-22-17(13)16-5-3-2-4-11-19(16)23(20,21)15-8-6-14(18)7-9-15/h6-10,12,16H,2-5,11H2,1H3/t16-/m0/s1
InChIKeyAEGUGKVKIAUVKB-INIZCTEOSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586818
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586834
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 53013040
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5-methyl-1,3-thiazole
CID 57193110
(2S)-1-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51855972
4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22586795
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
(2S)-1-(4-fluorophenyl)sulfonyl-2-(2H-tetrazol-5-yl)piperidine
CID 57164014

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (CID 92502804) is (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is Cc1ccsc1[C@@H]1CCCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is AEGUGKVKIAUVKB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20FNO2S2/c1-13-10-12-22-17(13)16-5-3-2-4-11-19(16)23(20,21)15-8-6-14(18)7-9-15/h6-10,12,16H,2-5,11H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 353.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 92502804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).