(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate

C26H22N4O4S — CID 46606321

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C#N
InChIInChI=1S/C26H22N4O4S/c1-19-24(17-27)25(30(28-19)22-11-7-4-8-12-22)18-34-26(31)20-13-15-23(16-14-20)35(32,33)29(2)21-9-5-3-6-10-21/h3-16H,18H2,1-2H3
InChIKeyDYRIINKXHQZQQY-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.23
Rot. Bonds7

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 46606321) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID46606321
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C#N
InChIInChI=1S/C26H22N4O4S/c1-19-24(17-27)25(30(28-19)22-11-7-4-8-12-22)18-34-26(31)20-13-15-23(16-14-20)35(32,33)29(2)21-9-5-3-6-10-21/h3-16H,18H2,1-2H3
InChIKeyDYRIINKXHQZQQY-UHFFFAOYSA-N
XLogP4.23
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate
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[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533367
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
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[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate (CID 46606321) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate is Cc1nn(-c2ccccc2)c(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is DYRIINKXHQZQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-19-24(17-27)25(30(28-19)22-11-7-4-8-12-22)18-34-26(31)20-13-15-23(16-14-20)35(32,33)29(2)21-9-5-3-6-10-21/h3-16H,18H2,1-2H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 486.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 46606321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).