N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide

C26H45NO4S — CID 71654598

IUPACN-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide
SMILESCCCCCCCCCCCC(=O)CN(CCC(O)C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H45NO4S/c1-5-6-7-8-9-10-11-12-13-14-24(28)21-27(20-19-26(29)22(2)3)32(30,31)25-17-15-23(4)16-18-25/h15-18,22,26,29H,5-14,19-21H2,1-4H3
InChIKeyYSDUOWVBKPCLSX-UHFFFAOYSA-N
MW467.72 g/mol
LogP5.88
Rot. Bonds18

About N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide

N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide (PubChem CID 71654598) has the molecular formula C26H45NO4S and a molecular weight of 467.72 g/mol. Its IUPAC name is N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide
PubChem CID71654598
Molecular FormulaC26H45NO4S
Molecular Weight467.72 g/mol
Exact Mass467.31
IUPAC NameN-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide
SMILESCCCCCCCCCCCC(=O)CN(CCC(O)C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H45NO4S/c1-5-6-7-8-9-10-11-12-13-14-24(28)21-27(20-19-26(29)22(2)3)32(30,31)25-17-15-23(4)16-18-25/h15-18,22,26,29H,5-14,19-21H2,1-4H3
InChIKeyYSDUOWVBKPCLSX-UHFFFAOYSA-N
XLogP5.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide 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

ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 101365461
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 139038475
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 102300698
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
2-oxononyl 4-methylbenzenesulfonate
CID 10519206

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide?
The IUPAC name of N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide (CID 71654598) is N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide is CCCCCCCCCCCC(=O)CN(CCC(O)C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide?
The InChIKey is YSDUOWVBKPCLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO4S/c1-5-6-7-8-9-10-11-12-13-14-24(28)21-27(20-19-26(29)22(2)3)32(30,31)25-17-15-23(4)16-18-25/h15-18,22,26,29H,5-14,19-21H2,1-4H3.
What are the key properties of N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide?
N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide has a molecular weight of 467.72 g/mol, XLogP of 5.88, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methylpentyl)-4-methyl-N-(2-oxotridecyl)benzenesulfonamide is sourced from PubChem (CID 71654598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).