methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate

C13H20N2O5S — CID 61115645

IUPACmethyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H20N2O5S/c1-9(8-19-3)15(2)21(17,18)12-6-5-10(7-11(12)14)13(16)20-4/h5-7,9H,8,14H2,1-4H3
InChIKeyJHIYQISRHFGMOT-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.71
Rot. Bonds6

About methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate

methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate (PubChem CID 61115645) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
PubChem CID61115645
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H20N2O5S/c1-9(8-19-3)15(2)21(17,18)12-6-5-10(7-11(12)14)13(16)20-4/h5-7,9H,8,14H2,1-4H3
InChIKeyJHIYQISRHFGMOT-UHFFFAOYSA-N
XLogP0.71
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
dimethyl 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
methyl 4-amino-3-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 82785013
4-amino-2-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 55135939
3-amino-2,5-diethyl-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107406071

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate (CID 61115645) is methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate is COCC(C)N(C)S(=O)(=O)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate?
The InChIKey is JHIYQISRHFGMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(8-19-3)15(2)21(17,18)12-6-5-10(7-11(12)14)13(16)20-4/h5-7,9H,8,14H2,1-4H3.
What are the key properties of methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate?
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate has a molecular weight of 316.38 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 61115645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).