phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate

C16H14N2O4S — CID 168523061

IUPACphenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
SMILESCc1ccc(NC(=O)CC#N)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H14N2O4S/c1-12-7-8-13(18-16(19)9-10-17)11-15(12)23(20,21)22-14-5-3-2-4-6-14/h2-8,11H,9H2,1H3,(H,18,19)
InChIKeyAOADPWKWMPZNGI-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.61
Rot. Bonds5

About phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate

phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate (PubChem CID 168523061) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
PubChem CID168523061
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namephenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
SMILESCc1ccc(NC(=O)CC#N)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H14N2O4S/c1-12-7-8-13(18-16(19)9-10-17)11-15(12)23(20,21)22-14-5-3-2-4-6-14/h2-8,11H,9H2,1H3,(H,18,19)
InChIKeyAOADPWKWMPZNGI-UHFFFAOYSA-N
XLogP2.61
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-methyl-3-[(4-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 168523034
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-[3-(methanesulfonamido)-4-methylphenyl]acetamide
CID 168520574
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
2-cyano-N-[5-[(2-methoxyacetyl)amino]-2-methylphenyl]acetamide
CID 168522703
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
CID 39794864
2-cyano-N-(3-methoxy-4-phenylphenyl)acetamide
CID 168520198
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679

Frequently Asked Questions

What is the IUPAC name of phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate?
The IUPAC name of phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate (CID 168523061) is phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate.
What is the SMILES notation for phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate?
The canonical SMILES for phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate is Cc1ccc(NC(=O)CC#N)cc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate?
The InChIKey is AOADPWKWMPZNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-12-7-8-13(18-16(19)9-10-17)11-15(12)23(20,21)22-14-5-3-2-4-6-14/h2-8,11H,9H2,1H3,(H,18,19).
What are the key properties of phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate?
phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate has a molecular weight of 330.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate is sourced from PubChem (CID 168523061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).