2-acetamido-4-aminobenzenesulfonic acid

C8H10N2O4S — CID 19766995

IUPAC2-acetamido-4-aminobenzenesulfonic acid
SMILESCC(=O)Nc1cc(N)ccc1S(=O)(=O)O
InChIInChI=1S/C8H10N2O4S/c1-5(11)10-7-4-6(9)2-3-8(7)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyLZWCXGLJEJJGJB-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.47
Rot. Bonds2

About 2-acetamido-4-aminobenzenesulfonic acid

2-acetamido-4-aminobenzenesulfonic acid (PubChem CID 19766995) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-acetamido-4-aminobenzenesulfonic acid.

Molecular Properties

Compound Name2-acetamido-4-aminobenzenesulfonic acid
PubChem CID19766995
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name2-acetamido-4-aminobenzenesulfonic acid
SMILESCC(=O)Nc1cc(N)ccc1S(=O)(=O)O
InChIInChI=1S/C8H10N2O4S/c1-5(11)10-7-4-6(9)2-3-8(7)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyLZWCXGLJEJJGJB-UHFFFAOYSA-N
XLogP0.47
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
2-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
4-amino-2-sulfanylbenzenesulfonic acid
CID 23287472
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
potassium 5-amino-2-sulfophenolate
CID 101303999
N-(5-chloro-2-methylsulfonylphenyl)acetamide
CID 67747671
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
5-acetamido-2-amino-3-chlorobenzenesulfonic acid
CID 101429249
4-amino-2-(2-bromoacetyl)benzenesulfonic acid
CID 21152115
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 19105479
sodium;4-acetamidonaphthalene-1,2-disulfonic acid;hydride
CID 174665059

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-aminobenzenesulfonic acid?
The IUPAC name of 2-acetamido-4-aminobenzenesulfonic acid (CID 19766995) is 2-acetamido-4-aminobenzenesulfonic acid.
What is the SMILES notation for 2-acetamido-4-aminobenzenesulfonic acid?
The canonical SMILES for 2-acetamido-4-aminobenzenesulfonic acid is CC(=O)Nc1cc(N)ccc1S(=O)(=O)O.
What is the InChIKey of 2-acetamido-4-aminobenzenesulfonic acid?
The InChIKey is LZWCXGLJEJJGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-5(11)10-7-4-6(9)2-3-8(7)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-acetamido-4-aminobenzenesulfonic acid?
2-acetamido-4-aminobenzenesulfonic acid has a molecular weight of 230.25 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-aminobenzenesulfonic acid is sourced from PubChem (CID 19766995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).