4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide

C23H30N2O4S — CID 146091361

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-16(2)20-15-21(17(3)14-22(20)26)24-23(27)18-8-10-19(11-9-18)30(28,29)25-12-6-4-5-7-13-25/h8-11,14-16,26H,4-7,12-13H2,1-3H3,(H,24,27)
InChIKeyANCDAPCFJRNJQB-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.64
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide (PubChem CID 146091361) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
PubChem CID146091361
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-16(2)20-15-21(17(3)14-22(20)26)24-23(27)18-8-10-19(11-9-18)30(28,29)25-12-6-4-5-7-13-25/h8-11,14-16,26H,4-7,12-13H2,1-3H3,(H,24,27)
InChIKeyANCDAPCFJRNJQB-UHFFFAOYSA-N
XLogP4.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)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

methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
N-(2-methyl-6-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2701412
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 4843950
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 1428600
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide (CID 146091361) is 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
The InChIKey is ANCDAPCFJRNJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-16(2)20-15-21(17(3)14-22(20)26)24-23(27)18-8-10-19(11-9-18)30(28,29)25-12-6-4-5-7-13-25/h8-11,14-16,26H,4-7,12-13H2,1-3H3,(H,24,27).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide has a molecular weight of 430.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 146091361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).