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

C21H24ClN3O4S — CID 26679596

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-23-20(26)15-6-9-17(10-7-15)24-21(27)16-8-11-18(22)19(14-16)30(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyOBKXEMKOOYVZDE-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.52
Rot. Bonds5

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

3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide (PubChem CID 26679596) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
PubChem CID26679596
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H24ClN3O4S/c1-23-20(26)15-6-9-17(10-7-15)24-21(27)16-8-11-18(22)19(14-16)30(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyOBKXEMKOOYVZDE-UHFFFAOYSA-N
XLogP3.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55339394
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 26375346
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704617

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide (CID 26679596) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide is CNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide?
The InChIKey is OBKXEMKOOYVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-23-20(26)15-6-9-17(10-7-15)24-21(27)16-8-11-18(22)19(14-16)30(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 26679596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).