2-formamido-5-methylbenzenesulfonic acid

C8H9NO4S — CID 168651388

IUPAC2-formamido-5-methylbenzenesulfonic acid
SMILESCc1ccc(NC=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H9NO4S/c1-6-2-3-7(9-5-10)8(4-6)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKeyOBNZLOVMHGSEKH-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.81
Rot. Bonds3

About 2-formamido-5-methylbenzenesulfonic acid

2-formamido-5-methylbenzenesulfonic acid (PubChem CID 168651388) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-formamido-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-formamido-5-methylbenzenesulfonic acid
PubChem CID168651388
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-formamido-5-methylbenzenesulfonic acid
SMILESCc1ccc(NC=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H9NO4S/c1-6-2-3-7(9-5-10)8(4-6)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKeyOBNZLOVMHGSEKH-UHFFFAOYSA-N
XLogP0.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-formamido-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

Caldaret
CID 6433076
Caldaret monohydrate
CID 9816981
Benzenesulfonic acid, 2-[(1,3-dioxobutyl)amino]-5-methyl-, sodium salt (1:1)
CID 44145547
Benzenesulfonic acid, 4-(ethylamino)-3-methyl-
CID 116604
2-(Benzylamino)benzene-1-sulfonic acid
CID 21295232
2-(1-Piperazinyl)-5-propylbenzenesulfonic acid hydrochloride
CID 3027312
5-Methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18977766
2-(Methylamino)-5-(trifluoromethyl)benzenesulfonamide
CID 9943007
N-[2-(dimethylsulfamoyl)-5-fluoro-4-methylphenyl]-N-methylformamide
CID 143814136
N-(5-fluoro-4-methyl-2-sulfanylphenyl)formamide
CID 168653675
4-(formylamino)-N-(4-methylphenyl)benzenesulfonamide
CID 1322768
4-(Acetylamino)-3-methylbenzenesulfonic acid
CID 437702

Frequently Asked Questions

What is the IUPAC name of 2-formamido-5-methylbenzenesulfonic acid?
The IUPAC name of 2-formamido-5-methylbenzenesulfonic acid (CID 168651388) is 2-formamido-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-formamido-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-formamido-5-methylbenzenesulfonic acid is Cc1ccc(NC=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-formamido-5-methylbenzenesulfonic acid?
The InChIKey is OBNZLOVMHGSEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6-2-3-7(9-5-10)8(4-6)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13).
What are the key properties of 2-formamido-5-methylbenzenesulfonic acid?
2-formamido-5-methylbenzenesulfonic acid has a molecular weight of 215.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-5-methylbenzenesulfonic acid is sourced from PubChem (CID 168651388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).