2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid

C10H14N2O5S — CID 21407680

IUPAC2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid
SMILESCCOC(=O)Nc1cc(N)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C10H14N2O5S/c1-3-17-10(13)12-8-5-7(11)9(4-6(8)2)18(14,15)16/h4-5H,3,11H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyQKOVRBPJHNQFPY-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.39
Rot. Bonds3

About 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid

2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid (PubChem CID 21407680) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid
PubChem CID21407680
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid
SMILESCCOC(=O)Nc1cc(N)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C10H14N2O5S/c1-3-17-10(13)12-8-5-7(11)9(4-6(8)2)18(14,15)16/h4-5H,3,11H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyQKOVRBPJHNQFPY-UHFFFAOYSA-N
XLogP1.39
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-formamido-5-methylbenzenesulfonic acid
CID 154149663
ethyl N-(2,4-diamino-5-methylphenyl)carbamate
CID 154351383
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
ethyl N-(2-methyl-5-sulfamoylphenyl)carbamate
CID 61063184
2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
CID 88789180
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
5-acetamido-2-ethyl-4-methylbenzenesulfonic acid
CID 163508311
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]carbamate
CID 7908241
sodium 8-(ethoxycarbonylamino)-6-sulfonaphthalen-2-olate
CID 170847136
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid?
The IUPAC name of 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid (CID 21407680) is 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid is CCOC(=O)Nc1cc(N)c(S(=O)(=O)O)cc1C.
What is the InChIKey of 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid?
The InChIKey is QKOVRBPJHNQFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-3-17-10(13)12-8-5-7(11)9(4-6(8)2)18(14,15)16/h4-5H,3,11H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid?
2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid has a molecular weight of 274.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid is sourced from PubChem (CID 21407680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).