3-(cyanomethylsulfamoyl)-4-methylbenzoic acid

C10H10N2O4S — CID 45336113

IUPAC3-(cyanomethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC#N
InChIInChI=1S/C10H10N2O4S/c1-7-2-3-8(10(13)14)6-9(7)17(15,16)12-5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14)
InChIKeyMJTQRKUVVKQARB-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.50
Rot. Bonds4

About 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid

3-(cyanomethylsulfamoyl)-4-methylbenzoic acid (PubChem CID 45336113) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyanomethylsulfamoyl)-4-methylbenzoic acid
PubChem CID45336113
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-(cyanomethylsulfamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC#N
InChIInChI=1S/C10H10N2O4S/c1-7-2-3-8(10(13)14)6-9(7)17(15,16)12-5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14)
InChIKeyMJTQRKUVVKQARB-UHFFFAOYSA-N
XLogP0.50
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid (CID 45336113) is 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC#N.
What is the InChIKey of 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is MJTQRKUVVKQARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-7-2-3-8(10(13)14)6-9(7)17(15,16)12-5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14).
What are the key properties of 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid?
3-(cyanomethylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 254.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 45336113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).