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

C22H27N3O4S — CID 4793590

IUPAC3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-24(2)22(27)17-10-12-19(13-11-17)23-21(26)18-8-7-9-20(16-18)30(28,29)25-14-5-3-4-6-15-25/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,26)
InChIKeyOSXOHYXEEQNREH-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.21
Rot. Bonds5

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

3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide (PubChem CID 4793590) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
PubChem CID4793590
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-24(2)22(27)17-10-12-19(13-11-17)23-21(26)18-8-7-9-20(16-18)30(28,29)25-14-5-3-4-6-15-25/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,26)
InChIKeyOSXOHYXEEQNREH-UHFFFAOYSA-N
XLogP3.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
3-(methylsulfamoyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 100619897
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide (CID 4793590) is 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide is CN(C)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
The InChIKey is OSXOHYXEEQNREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-24(2)22(27)17-10-12-19(13-11-17)23-21(26)18-8-7-9-20(16-18)30(28,29)25-14-5-3-4-6-15-25/h7-13,16H,3-6,14-15H2,1-2H3,(H,23,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.21, 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-[4-(dimethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 4793590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).