4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid

C10H10N2O4S — CID 168524082

IUPAC4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1NC(=O)CC#N
InChIInChI=1S/C10H10N2O4S/c1-7-6-8(17(14,15)16)2-3-9(7)12-10(13)4-5-11/h2-3,6H,4H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyAYCNTVISGNHIBP-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.09
Rot. Bonds3

About 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid

4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid (PubChem CID 168524082) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
PubChem CID168524082
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1NC(=O)CC#N
InChIInChI=1S/C10H10N2O4S/c1-7-6-8(17(14,15)16)2-3-9(7)12-10(13)4-5-11/h2-3,6H,4H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyAYCNTVISGNHIBP-UHFFFAOYSA-N
XLogP1.09
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 168521039
2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757
4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
CID 72947233
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
N-(2-methyl-4-sulfamoylphenyl)propanamide
CID 43133967
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
2-cyano-N-(4-methyl-2-methylsulfonylphenyl)acetamide
CID 168523802
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
CID 168521022

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid (CID 168524082) is 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1NC(=O)CC#N.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid?
The InChIKey is AYCNTVISGNHIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-7-6-8(17(14,15)16)2-3-9(7)12-10(13)4-5-11/h2-3,6H,4H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid?
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 168524082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).