3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide

C19H20F2N2O3S — CID 2711406

IUPAC3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
SMILESO=C(Nc1cc(F)ccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20F2N2O3S/c20-15-8-9-17(21)18(13-15)22-19(24)14-6-5-7-16(12-14)27(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)
InChIKeyBEMZFLXJVULQFY-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.78
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide (PubChem CID 2711406) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
PubChem CID2711406
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
SMILESO=C(Nc1cc(F)ccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20F2N2O3S/c20-15-8-9-17(21)18(13-15)22-19(24)14-6-5-7-16(12-14)27(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)
InChIKeyBEMZFLXJVULQFY-UHFFFAOYSA-N
XLogP3.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119422102
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
3-piperidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2329024
N-[5-chloro-2-(hydroxymethyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 118695311
3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 24525410
N-(5-fluoro-2-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3653486
N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688908
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide (CID 2711406) is 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide is O=C(Nc1cc(F)ccc1F)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide?
The InChIKey is BEMZFLXJVULQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c20-15-8-9-17(21)18(13-15)22-19(24)14-6-5-7-16(12-14)27(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide has a molecular weight of 394.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide is sourced from PubChem (CID 2711406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).