N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide

C13H21NO3S — CID 66108868

IUPACN-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(C)CCO)c1
InChIInChI=1S/C13H21NO3S/c1-10-4-5-12(3)13(8-10)18(16,17)14-9-11(2)6-7-15/h4-5,8,11,14-15H,6-7,9H2,1-3H3
InChIKeyJCFYGDNYBDIYRF-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.60
Rot. Bonds6

About N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide

N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 66108868) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
PubChem CID66108868
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(C)CCO)c1
InChIInChI=1S/C13H21NO3S/c1-10-4-5-12(3)13(8-10)18(16,17)14-9-11(2)6-7-15/h4-5,8,11,14-15H,6-7,9H2,1-3H3
InChIKeyJCFYGDNYBDIYRF-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2-methylbutyl)-2,4-dimethylbenzenesulfonamide
CID 66109314
N-(2-aminopentyl)-2,5-dimethylbenzenesulfonamide
CID 115752625
N-(4-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 107271098
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
N-[3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4-methylphenyl]acetamide
CID 65034115
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815
N-(4-hydroxy-2-methylbutyl)naphthalene-1-sulfonamide
CID 115755317
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
2-amino-5-bromo-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66089868
N-(3-amino-2-methylpropyl)-2,4-dimethylbenzenesulfonamide
CID 62668350

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide (CID 66108868) is N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(C)CCO)c1.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is JCFYGDNYBDIYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10-4-5-12(3)13(8-10)18(16,17)14-9-11(2)6-7-15/h4-5,8,11,14-15H,6-7,9H2,1-3H3.
What are the key properties of N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide?
N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 66108868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).