2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide

C11H18N2O5S — CID 107843630

IUPAC2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)(CO)CO)c(N)c1
InChIInChI=1S/C11H18N2O5S/c1-8-2-3-10(9(12)4-8)19(17,18)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3
InChIKeyVJUIWMBOMOUKIN-UHFFFAOYSA-N
MW290.34 g/mol
LogP-1.43
Rot. Bonds6

About 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide

2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 107843630) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID107843630
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)(CO)CO)c(N)c1
InChIInChI=1S/C11H18N2O5S/c1-8-2-3-10(9(12)4-8)19(17,18)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3
InChIKeyVJUIWMBOMOUKIN-UHFFFAOYSA-N
XLogP-1.43
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
2-amino-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43258900
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107843628
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
2-amino-4-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 64900444
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 107843632
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 106358830
2-amino-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 61111569
2-amino-N-cyclobutyl-4-methylbenzenesulfonamide
CID 62414526

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide (CID 107843630) is 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CO)(CO)CO)c(N)c1.
What is the InChIKey of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is VJUIWMBOMOUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-8-2-3-10(9(12)4-8)19(17,18)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3.
What are the key properties of 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide?
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 290.34 g/mol, XLogP of -1.43, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 107843630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).