cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate

C16H14N2O4S — CID 70691496

IUPACcyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC#N)cc2)cc1
InChIInChI=1S/C16H14N2O4S/c1-12-2-8-15(9-3-12)23(20,21)18-14-6-4-13(5-7-14)16(19)22-11-10-17/h2-9,18H,11H2,1H3
InChIKeyFWHZGCPCQPNJJP-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.48
Rot. Bonds5

About cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate

cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 70691496) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namecyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID70691496
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namecyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC#N)cc2)cc1
InChIInChI=1S/C16H14N2O4S/c1-12-2-8-15(9-3-12)23(20,21)18-14-6-4-13(5-7-14)16(19)22-11-10-17/h2-9,18H,11H2,1H3
InChIKeyFWHZGCPCQPNJJP-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate (CID 70691496) is cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC#N)cc2)cc1.
What is the InChIKey of cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is FWHZGCPCQPNJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-12-2-8-15(9-3-12)23(20,21)18-14-6-4-13(5-7-14)16(19)22-11-10-17/h2-9,18H,11H2,1H3.
What are the key properties of cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate?
cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 330.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 70691496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).