N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide

C17H21NO3S — CID 67243737

IUPACN-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide
SMILESCc1cc(-c2ccccc2)ccc1S(=O)(=O)NCCCCO
InChIInChI=1S/C17H21NO3S/c1-14-13-16(15-7-3-2-4-8-15)9-10-17(14)22(20,21)18-11-5-6-12-19/h2-4,7-10,13,18-19H,5-6,11-12H2,1H3
InChIKeyWIYURNUTZVCVIK-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.71
Rot. Bonds7

About N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide

N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide (PubChem CID 67243737) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide
PubChem CID67243737
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide
SMILESCc1cc(-c2ccccc2)ccc1S(=O)(=O)NCCCCO
InChIInChI=1S/C17H21NO3S/c1-14-13-16(15-7-3-2-4-8-15)9-10-17(14)22(20,21)18-11-5-6-12-19/h2-4,7-10,13,18-19H,5-6,11-12H2,1H3
InChIKeyWIYURNUTZVCVIK-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
5-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843500
N-(4-hydroxybutyl)-2-methoxybenzenesulfonamide
CID 106843929
2-(4-fluorophenyl)-N-(4-hydroxybutyl)benzenesulfonamide
CID 11638382
2,3,4-trifluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107319503
3-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 103918364
3-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843457
3-amino-N-(5-hydroxypentyl)-2-methylbenzenesulfonamide
CID 107316310
4-fluoro-2-methyl-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 46534961
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide?
The IUPAC name of N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide (CID 67243737) is N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide?
The canonical SMILES for N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide is Cc1cc(-c2ccccc2)ccc1S(=O)(=O)NCCCCO.
What is the InChIKey of N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide?
The InChIKey is WIYURNUTZVCVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-14-13-16(15-7-3-2-4-8-15)9-10-17(14)22(20,21)18-11-5-6-12-19/h2-4,7-10,13,18-19H,5-6,11-12H2,1H3.
What are the key properties of N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide?
N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-2-methyl-4-phenylbenzenesulfonamide is sourced from PubChem (CID 67243737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).