4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid

C14H22N2O4S — CID 102931373

IUPAC4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,4-5,9,15H2,1-3H3,(H,17,18)
InChIKeyLYKSVTJQICXIQD-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.02
Rot. Bonds7

About 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid

4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 102931373) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
PubChem CID102931373
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,4-5,9,15H2,1-3H3,(H,17,18)
InChIKeyLYKSVTJQICXIQD-UHFFFAOYSA-N
XLogP2.02
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.02
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

2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919577
4-amino-2-[ethyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 102931496
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
4-[ethyl(2-methylbutyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 79477863
4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 102931046
3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 79482166
4-amino-2-[cyclopropylmethyl(propyl)sulfamoyl]benzoic acid
CID 102930997
5-amino-2-[(2-amino-2-oxoethyl)-ethylsulfamoyl]benzoic acid
CID 103100991
4-amino-2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 102931550
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
3-amino-N-ethyl-2,5-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 79889083

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid (CID 102931373) is 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid is CCC(C)CN(CC)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is LYKSVTJQICXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,4-5,9,15H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid?
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102931373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).