3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide

C10H16N2O4S — CID 104550970

IUPAC3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CO)N(C)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C10H16N2O4S/c1-7(6-13)12(2)17(15,16)8-3-4-10(14)9(11)5-8/h3-5,7,13-14H,6,11H2,1-2H3
InChIKeyTXJAJUCCSCWNEB-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.02
Rot. Bonds4

About 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide

3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 104550970) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID104550970
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CO)N(C)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C10H16N2O4S/c1-7(6-13)12(2)17(15,16)8-3-4-10(14)9(11)5-8/h3-5,7,13-14H,6,11H2,1-2H3
InChIKeyTXJAJUCCSCWNEB-UHFFFAOYSA-N
XLogP-0.02
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490220
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
3-amino-4-ethyl-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257148
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
CID 104551999
3-amino-N-cyclopropyl-N-ethyl-4-hydroxybenzenesulfonamide
CID 43263873
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-amino-N-(4-ethylcyclohexyl)-4-hydroxy-N-methylbenzenesulfonamide
CID 61125446
N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 104552576
3-chloro-4-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 115776409
3-amino-N-(3,3-dimethylbutan-2-yl)-4-ethyl-N-methylbenzenesulfonamide
CID 61112938

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide (CID 104550970) is 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide is CC(CO)N(C)S(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is TXJAJUCCSCWNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(6-13)12(2)17(15,16)8-3-4-10(14)9(11)5-8/h3-5,7,13-14H,6,11H2,1-2H3.
What are the key properties of 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 260.31 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 104550970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).