3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C11H18N2O4S2 — CID 106242953

IUPAC3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C11H18N2O4S2/c1-11(15,7-18-2)6-13-19(16,17)8-3-4-10(14)9(12)5-8/h3-5,13-15H,6-7,12H2,1-2H3
InChIKeyKDPGMGMVHPPJND-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.37
Rot. Bonds6

About 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106242953) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106242953
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C11H18N2O4S2/c1-11(15,7-18-2)6-13-19(16,17)8-3-4-10(14)9(12)5-8/h3-5,13-15H,6-7,12H2,1-2H3
InChIKeyKDPGMGMVHPPJND-UHFFFAOYSA-N
XLogP0.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
2-amino-4-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242744
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
3-amino-4-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345879
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
CID 99873961
5-amino-2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242782
3-amino-4-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333265
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
CID 122150626
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 90523077
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 90523134

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 106242953) is 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)(O)CNS(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is KDPGMGMVHPPJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-11(15,7-18-2)6-13-19(16,17)8-3-4-10(14)9(12)5-8/h3-5,13-15H,6-7,12H2,1-2H3.
What are the key properties of 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 306.41 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106242953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).