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

C11H18N2O5S — CID 107843628

IUPAC3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H18N2O5S/c1-8-9(12)3-2-4-10(8)19(17,18)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3
InChIKeyPXPYNPQXVSLYKQ-UHFFFAOYSA-N
MW290.34 g/mol
LogP-1.43
Rot. Bonds6

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

3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 107843628) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
PubChem CID107843628
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H18N2O5S/c1-8-9(12)3-2-4-10(8)19(17,18)13-11(5-14,6-15)7-16/h2-4,13-16H,5-7,12H2,1H3
InChIKeyPXPYNPQXVSLYKQ-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-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
3-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843457
3-amino-N-(5-hydroxypentyl)-2-methylbenzenesulfonamide
CID 107316310
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylbenzenesulfonamide
CID 106140106
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 114008662
3-amino-2-methyl-N-pentan-3-ylbenzenesulfonamide
CID 29302571
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
3-amino-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308661
3-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62527798
3-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843755
2-(3-amino-2-methylphenyl)sulfonyl-N-carbamoylacetamide
CID 81190318

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide (CID 107843628) is 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)NC(CO)(CO)CO.
What is the InChIKey of 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is PXPYNPQXVSLYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-8-9(12)3-2-4-10(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 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide?
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-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 3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107843628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).