3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide

C22H26ClN3O4S — CID 29331286

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C22H26ClN3O4S/c1-25(2)22(28)17-8-7-9-18(14-17)24-21(27)16-10-11-19(23)20(15-16)31(29,30)26-12-5-3-4-6-13-26/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,27)
InChIKeyBZHBZEHOWQYPLA-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.86
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide (PubChem CID 29331286) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
PubChem CID29331286
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C22H26ClN3O4S/c1-25(2)22(28)17-8-7-9-18(14-17)24-21(27)16-10-11-19(23)20(15-16)31(29,30)26-12-5-3-4-6-13-26/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,27)
InChIKeyBZHBZEHOWQYPLA-UHFFFAOYSA-N
XLogP3.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(dimethylsulfamoyl)-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26251939
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55339394
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 4793590
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
N-(3-acetylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 34832529
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-cyanobenzamide
CID 9328320
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide (CID 29331286) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide is CN(C)C(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide?
The InChIKey is BZHBZEHOWQYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-25(2)22(28)17-8-7-9-18(14-17)24-21(27)16-10-11-19(23)20(15-16)31(29,30)26-12-5-3-4-6-13-26/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide has a molecular weight of 463.99 g/mol, XLogP of 3.86, 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)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 29331286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).