3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide

C22H27FN2O3S — CID 43028012

IUPAC3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27FN2O3S/c1-2-24(17-18-9-7-11-20(23)15-18)22(26)19-10-8-12-21(16-19)29(27,28)25-13-5-3-4-6-14-25/h7-12,15-16H,2-6,13-14,17H2,1H3
InChIKeyYPVIWZBGMOPUAA-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.05
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide

3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide (PubChem CID 43028012) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
PubChem CID43028012
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27FN2O3S/c1-2-24(17-18-9-7-11-20(23)15-18)22(26)19-10-8-12-21(16-19)29(27,28)25-13-5-3-4-6-14-25/h7-12,15-16H,2-6,13-14,17H2,1H3
InChIKeyYPVIWZBGMOPUAA-UHFFFAOYSA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
4-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43028000
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43016049
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-benzyl-N-(2-phenylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 24980279
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
CID 119205568
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 34736303
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 24819858
3-(azepan-1-ylsulfonyl)-N-benzyl-N-(furan-2-ylmethyl)benzamide
CID 37429700
N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 54209162
N-ethyl-N-[(3-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27861535

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide (CID 43028012) is 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide is CCN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide?
The InChIKey is YPVIWZBGMOPUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-2-24(17-18-9-7-11-20(23)15-18)22(26)19-10-8-12-21(16-19)29(27,28)25-13-5-3-4-6-14-25/h7-12,15-16H,2-6,13-14,17H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide has a molecular weight of 418.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 43028012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).