2-amino-4-formamido-5-methylbenzenesulfonic acid

C8H10N2O4S — CID 154149663

IUPAC2-amino-4-formamido-5-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(N)cc1NC=O
InChIInChI=1S/C8H10N2O4S/c1-5-2-8(15(12,13)14)6(9)3-7(5)10-4-11/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyODRLLQXUDTTZHY-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.39
Rot. Bonds3

About 2-amino-4-formamido-5-methylbenzenesulfonic acid

2-amino-4-formamido-5-methylbenzenesulfonic acid (PubChem CID 154149663) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-amino-4-formamido-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-formamido-5-methylbenzenesulfonic acid
PubChem CID154149663
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name2-amino-4-formamido-5-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(N)cc1NC=O
InChIInChI=1S/C8H10N2O4S/c1-5-2-8(15(12,13)14)6(9)3-7(5)10-4-11/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyODRLLQXUDTTZHY-UHFFFAOYSA-N
XLogP0.39
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(ethoxycarbonylamino)-5-methylbenzenesulfonic acid
CID 21407680
2-formamido-5-methylbenzenesulfonic acid
CID 168651388
2-amino-4,5-dimethylbenzenesulfonic acid;3-oxobutanoic acid
CID 88789180
CID 18729046
CID 18729046
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
5-amino-8-formamidonaphthalene-2-sulfonic acid
CID 145276006
8-amino-5-formamidonaphthalene-2-sulfonic acid
CID 144827054
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
N-(2,3-dimethyl-5-sulfamoylphenyl)formamide
CID 64990440
4-amino-6-ethenylbenzene-1,3-disulfonic acid
CID 88635453

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-formamido-5-methylbenzenesulfonic acid?
The IUPAC name of 2-amino-4-formamido-5-methylbenzenesulfonic acid (CID 154149663) is 2-amino-4-formamido-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-formamido-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-amino-4-formamido-5-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(N)cc1NC=O.
What is the InChIKey of 2-amino-4-formamido-5-methylbenzenesulfonic acid?
The InChIKey is ODRLLQXUDTTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-5-2-8(15(12,13)14)6(9)3-7(5)10-4-11/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-amino-4-formamido-5-methylbenzenesulfonic acid?
2-amino-4-formamido-5-methylbenzenesulfonic acid has a molecular weight of 230.25 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-formamido-5-methylbenzenesulfonic acid is sourced from PubChem (CID 154149663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).