N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide

C13H22N2O3S — CID 64540008

IUPACN-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(N)C(C)O)c(C)c1
InChIInChI=1S/C13H22N2O3S/c1-8-5-9(2)13(10(3)6-8)19(17,18)15-7-12(14)11(4)16/h5-6,11-12,15-16H,7,14H2,1-4H3
InChIKeyWCCJYAXLFDSEPS-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.60
Rot. Bonds5

About N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide

N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 64540008) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID64540008
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(N)C(C)O)c(C)c1
InChIInChI=1S/C13H22N2O3S/c1-8-5-9(2)13(10(3)6-8)19(17,18)15-7-12(14)11(4)16/h5-6,11-12,15-16H,7,14H2,1-4H3
InChIKeyWCCJYAXLFDSEPS-UHFFFAOYSA-N
XLogP0.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethyl-2-hydroxypentyl)-2,4,6-trimethylbenzenesulfonamide
CID 103835154
N-[(2R)-3-(dimethylamino)-2-methylpropyl]-2,4,6-trimethylbenzenesulfonamide
CID 8778480
N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64540635
N-(2-amino-3-hydroxybutyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64542146
N-(2-hydroxy-2-thiophen-2-ylethyl)-2,4,6-trimethylbenzenesulfonamide
CID 90500302
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
N-(2-amino-3-hydroxybutyl)-4-ethylbenzenesulfonamide
CID 64540425
3-[(4-amino-2,6-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106165069
4-amino-N-(3-ethyl-2-hydroxypentyl)-2,6-dimethylbenzenesulfonamide
CID 106284209
N-ethyl-2,4,6-trimethylbenzenesulfonamide;molecular hydrogen
CID 142348370
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
N-(2-hydroxy-2-methylpropyl)-2,4,6-trimethylbenzenesulfonamide
CID 65112843

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide (CID 64540008) is N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC(N)C(C)O)c(C)c1.
What is the InChIKey of N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is WCCJYAXLFDSEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-8-5-9(2)13(10(3)6-8)19(17,18)15-7-12(14)11(4)16/h5-6,11-12,15-16H,7,14H2,1-4H3.
What are the key properties of N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide?
N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 64540008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).