N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide

C28H35N3O4S — CID 91345431

IUPACN-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C28H35N3O4S/c1-21(2)20-31(36(34,35)25-15-13-24(29)14-16-25)28(33,19-23-10-5-4-6-11-23)17-18-30-27(32)26-12-8-7-9-22(26)3/h4-16,21,33H,17-20,29H2,1-3H3,(H,30,32)
InChIKeyNMJHHZMGZNBJHS-UHFFFAOYSA-N
MW509.67 g/mol
LogP3.98
Rot. Bonds11

About N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide

N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide (PubChem CID 91345431) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide
PubChem CID91345431
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C28H35N3O4S/c1-21(2)20-31(36(34,35)25-15-13-24(29)14-16-25)28(33,19-23-10-5-4-6-11-23)17-18-30-27(32)26-12-8-7-9-22(26)3/h4-16,21,33H,17-20,29H2,1-3H3,(H,30,32)
InChIKeyNMJHHZMGZNBJHS-UHFFFAOYSA-N
XLogP3.98
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide 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

N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
CID 91514443
N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide
CID 69263685
N-[3-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 69262922
tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate
CID 67603032
benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate
CID 69264313
N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 173309563
benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid
CID 67460132
N-[3-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(dimethylamino)acetyl]amino]-3-methylbutanamide
CID 69263844
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
2-methyl-N-[2-oxo-2-(phenylmethoxyamino)ethyl]benzamide
CID 51220307
N-[6-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-6-oxohexan-2-yl]pyrrolidine-1-carboxamide
CID 69463902
N-(3-benzylsulfonylpropyl)-2-methylbenzamide
CID 47055994

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide?
The IUPAC name of N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide (CID 91345431) is N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide?
The InChIKey is NMJHHZMGZNBJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-21(2)20-31(36(34,35)25-15-13-24(29)14-16-25)28(33,19-23-10-5-4-6-11-23)17-18-30-27(32)26-12-8-7-9-22(26)3/h4-16,21,33H,17-20,29H2,1-3H3,(H,30,32).
What are the key properties of N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide?
N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide has a molecular weight of 509.67 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide is sourced from PubChem (CID 91345431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).