3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide

C10H17N3O4S — CID 65310174

IUPAC3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(CO)CO)c(N)c1
InChIInChI=1S/C10H17N3O4S/c1-12-18(16,17)8-2-3-10(9(11)4-8)13-7(5-14)6-15/h2-4,7,12-15H,5-6,11H2,1H3
InChIKeyUENOQBKQLFFIPA-UHFFFAOYSA-N
MW275.33 g/mol
LogP-1.06
Rot. Bonds6

About 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide

3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide (PubChem CID 65310174) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
PubChem CID65310174
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(CO)CO)c(N)c1
InChIInChI=1S/C10H17N3O4S/c1-12-18(16,17)8-2-3-10(9(11)4-8)13-7(5-14)6-15/h2-4,7,12-15H,5-6,11H2,1H3
InChIKeyUENOQBKQLFFIPA-UHFFFAOYSA-N
XLogP-1.06
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-1.06
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

3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-amino-N-methyl-4-(6-methylheptan-2-ylamino)benzenesulfonamide
CID 61469173
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 106141042
2-(2-amino-4-iodoanilino)propane-1,3-diol
CID 66081930
4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
CID 106022586
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
3-amino-N-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzenesulfonamide
CID 79352658
3-amino-4-(2,4-dibromoanilino)-N-methylbenzenesulfonamide
CID 61475283

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide (CID 65310174) is 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NC(CO)CO)c(N)c1.
What is the InChIKey of 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide?
The InChIKey is UENOQBKQLFFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-12-18(16,17)8-2-3-10(9(11)4-8)13-7(5-14)6-15/h2-4,7,12-15H,5-6,11H2,1H3.
What are the key properties of 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide?
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide has a molecular weight of 275.33 g/mol, XLogP of -1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 65310174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).