methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate

C14H20N2O4S — CID 61113088

IUPACmethyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H20N2O4S/c1-5-16(9-10(2)3)21(18,19)13-7-6-11(8-12(13)15)14(17)20-4/h6-8H,2,5,9,15H2,1,3-4H3
InChIKeyCXFCGEFMHWLASW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.64
Rot. Bonds6

About methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate

methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate (PubChem CID 61113088) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
PubChem CID61113088
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H20N2O4S/c1-5-16(9-10(2)3)21(18,19)13-7-6-11(8-12(13)15)14(17)20-4/h6-8H,2,5,9,15H2,1,3-4H3
InChIKeyCXFCGEFMHWLASW-UHFFFAOYSA-N
XLogP1.64
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 52575980
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61113089
methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
CID 81466179
dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
CID 31481427
2-amino-N-ethyl-4,5-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112904
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
3-amino-N,2,5-triethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 107405917

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate (CID 61113088) is methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate is C=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
The InChIKey is CXFCGEFMHWLASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-5-16(9-10(2)3)21(18,19)13-7-6-11(8-12(13)15)14(17)20-4/h6-8H,2,5,9,15H2,1,3-4H3.
What are the key properties of methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate?
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 61113088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).