methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate

C12H18N2O6S — CID 107213748

IUPACmethyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)c1cc(N)c(C)cc1OC
InChIInChI=1S/C12H18N2O6S/c1-7-4-10(19-2)11(5-8(7)13)21(17,18)14-6-9(15)12(16)20-3/h4-5,9,14-15H,6,13H2,1-3H3
InChIKeyPAPNIYRTMOTVJZ-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.60
Rot. Bonds6

About methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate

methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate (PubChem CID 107213748) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
PubChem CID107213748
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Namemethyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)c1cc(N)c(C)cc1OC
InChIInChI=1S/C12H18N2O6S/c1-7-4-10(19-2)11(5-8(7)13)21(17,18)14-6-9(15)12(16)20-3/h4-5,9,14-15H,6,13H2,1-3H3
InChIKeyPAPNIYRTMOTVJZ-UHFFFAOYSA-N
XLogP-0.60
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methoxy-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102694373
5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79973629
3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274875
2-methoxy-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43845640
N-[(2R)-2-hydroxypropyl]-2,5-dimethoxy-4-methylbenzenesulfonamide
CID 51860924
methyl 2-hydroxy-3-[(2-methylphenyl)sulfonylamino]propanoate
CID 113356677
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878708
5-amino-N-[2-(diethylamino)ethyl]-2-methoxy-4-methylbenzenesulfonamide
CID 79961695
methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213744
5-amino-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-methylbenzenesulfonamide
CID 79974809
5-amino-N-(2-hydroxypentyl)-2,4-dimethoxybenzenesulfonamide
CID 102946119

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate (CID 107213748) is methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate is COC(=O)C(O)CNS(=O)(=O)c1cc(N)c(C)cc1OC.
What is the InChIKey of methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate?
The InChIKey is PAPNIYRTMOTVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-7-4-10(19-2)11(5-8(7)13)21(17,18)14-6-9(15)12(16)20-3/h4-5,9,14-15H,6,13H2,1-3H3.
What are the key properties of methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate?
methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate has a molecular weight of 318.35 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxypropanoate is sourced from PubChem (CID 107213748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).