3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide

C20H21F3N2O4S — CID 24525410

IUPAC3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)29-18-11-4-3-10-17(18)24-19(26)15-8-7-9-16(14-15)30(27,28)25-12-5-1-2-6-13-25/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,24,26)
InChIKeyIIIGPWZTIDDBDX-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.40
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 24525410) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
PubChem CID24525410
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)29-18-11-4-3-10-17(18)24-19(26)15-8-7-9-16(14-15)30(27,28)25-12-5-1-2-6-13-25/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,24,26)
InChIKeyIIIGPWZTIDDBDX-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681
3-piperidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2329024
N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119422102
N-[2-(2-phenylethoxy)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55675150
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 27298305
N-(2-tert-butylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 7688667
3-(azepan-1-ylsulfonyl)-N-(2-phenylphenyl)benzamide
CID 26727547
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
N-[2-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26181040
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 35507212
N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688908

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide (CID 24525410) is 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccccc1OC(F)(F)F)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is IIIGPWZTIDDBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-20(22,23)29-18-11-4-3-10-17(18)24-19(26)15-8-7-9-16(14-15)30(27,28)25-12-5-1-2-6-13-25/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 442.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 24525410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).