3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol

C11H18N2O4S — CID 66170096

IUPAC3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C11H18N2O4S/c1-11(15,7-14)6-13-10-4-3-8(5-9(10)12)18(2,16)17/h3-5,13-15H,6-7,12H2,1-2H3
InChIKeyZHSGZKDWCSBOLI-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.17
Rot. Bonds5

About 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol

3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol (PubChem CID 66170096) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
PubChem CID66170096
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C11H18N2O4S/c1-11(15,7-14)6-13-10-4-3-8(5-9(10)12)18(2,16)17/h3-5,13-15H,6-7,12H2,1-2H3
InChIKeyZHSGZKDWCSBOLI-UHFFFAOYSA-N
XLogP-0.17
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-methylsulfonylanilino)-N,2,2-trimethylpropanamide
CID 106275284
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
3-[2-amino-4-(trifluoromethyl)anilino]-2-methylpropane-1,2-diol
CID 66169467
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 115358157
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
4-[2-(2-amino-4-methylsulfonylanilino)ethyl]phenol
CID 61238883
3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 106141042
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
3-amino-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenesulfonamide
CID 63861562

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol (CID 66170096) is 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol is CC(O)(CO)CNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol?
The InChIKey is ZHSGZKDWCSBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(15,7-14)6-13-10-4-3-8(5-9(10)12)18(2,16)17/h3-5,13-15H,6-7,12H2,1-2H3.
What are the key properties of 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol?
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol has a molecular weight of 274.34 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol is sourced from PubChem (CID 66170096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).