3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid

C12H18N2O4S — CID 81470891

IUPAC3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O4S/c1-4-14(8(2)3)19(17,18)11-6-5-9(12(15)16)7-10(11)13/h5-8H,4,13H2,1-3H3,(H,15,16)
InChIKeyUVZIAKDIODAVJE-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.39
Rot. Bonds5

About 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid

3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid (PubChem CID 81470891) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
PubChem CID81470891
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O4S/c1-4-14(8(2)3)19(17,18)11-6-5-9(12(15)16)7-10(11)13/h5-8H,4,13H2,1-3H3,(H,15,16)
InChIKeyUVZIAKDIODAVJE-UHFFFAOYSA-N
XLogP1.39
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
2-amino-N-ethyl-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43265430
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
3-amino-4-[propan-2-yl(prop-2-enyl)sulfamoyl]benzamide
CID 81471424
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
CID 81471128
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid (CID 81470891) is 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid is CCN(C(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is UVZIAKDIODAVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-14(8(2)3)19(17,18)11-6-5-9(12(15)16)7-10(11)13/h5-8H,4,13H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid?
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81470891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).