methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C13H20N2O5S — CID 81440799

IUPACmethyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(N)c(OC)c1)C(C)C
InChIInChI=1S/C13H20N2O5S/c1-8(2)12(13(16)20-4)15-21(17,18)9-5-6-10(14)11(7-9)19-3/h5-8,12,15H,14H2,1-4H3
InChIKeyHDUBEJHMUPGASE-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.75
Rot. Bonds6

About methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate

methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 81440799) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID81440799
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(N)c(OC)c1)C(C)C
InChIInChI=1S/C13H20N2O5S/c1-8(2)12(13(16)20-4)15-21(17,18)9-5-6-10(14)11(7-9)19-3/h5-8,12,15H,14H2,1-4H3
InChIKeyHDUBEJHMUPGASE-UHFFFAOYSA-N
XLogP0.75
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
4-amino-3-methoxy-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 81438617
4-amino-3-methoxy-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 81437934
2-[(4-amino-3-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 81440558
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
4-amino-N-(dicyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438751
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 81440799) is methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(N)c(OC)c1)C(C)C.
What is the InChIKey of methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is HDUBEJHMUPGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8(2)12(13(16)20-4)15-21(17,18)9-5-6-10(14)11(7-9)19-3/h5-8,12,15H,14H2,1-4H3.
What are the key properties of methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 316.38 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 81440799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).