4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide

C22H29N3O3S — CID 31909404

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1N(C)C
InChIInChI=1S/C22H29N3O3S/c1-17-16-19(10-13-21(17)24(2)3)23-22(26)18-8-11-20(12-9-18)29(27,28)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15H2,1-3H3,(H,23,26)
InChIKeyXHSUVSWLCZLWIQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.88
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide (PubChem CID 31909404) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
PubChem CID31909404
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1N(C)C
InChIInChI=1S/C22H29N3O3S/c1-17-16-19(10-13-21(17)24(2)3)23-22(26)18-8-11-20(12-9-18)29(27,28)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15H2,1-3H3,(H,23,26)
InChIKeyXHSUVSWLCZLWIQ-UHFFFAOYSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867146
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92642400
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide (CID 31909404) is 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide is Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1N(C)C.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide?
The InChIKey is XHSUVSWLCZLWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-17-16-19(10-13-21(17)24(2)3)23-22(26)18-8-11-20(12-9-18)29(27,28)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15H2,1-3H3,(H,23,26).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide has a molecular weight of 415.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide is sourced from PubChem (CID 31909404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).