1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

C17H19F2NO2S2 — CID 22586834

IUPAC1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1C1CCCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C17H19F2NO2S2/c1-12-8-10-23-17(12)15-5-3-2-4-9-20(15)24(21,22)16-11-13(18)6-7-14(16)19/h6-8,10-11,15H,2-5,9H2,1H3
InChIKeyKARQUHSGNDRTAX-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.64
Rot. Bonds3

About 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (PubChem CID 22586834) has the molecular formula C17H19F2NO2S2 and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
PubChem CID22586834
Molecular FormulaC17H19F2NO2S2
Molecular Weight371.47 g/mol
Exact Mass371.08
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1C1CCCCCN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C17H19F2NO2S2/c1-12-8-10-23-17(12)15-5-3-2-4-9-20(15)24(21,22)16-11-13(18)6-7-14(16)19/h6-8,10-11,15H,2-5,9H2,1H3
InChIKeyKARQUHSGNDRTAX-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51855969
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22586795
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
CID 116639751
(2S)-2-(2-chlorophenyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 51855932
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95079257

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (CID 22586834) is 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is Cc1ccsc1C1CCCCCN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is KARQUHSGNDRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2S2/c1-12-8-10-23-17(12)15-5-3-2-4-9-20(15)24(21,22)16-11-13(18)6-7-14(16)19/h6-8,10-11,15H,2-5,9H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 371.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 22586834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).