2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide

C26H21ClN6O4S — CID 139822606

IUPAC2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cc2nn(-c3ccccc3)c(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)c2C#N)c1
InChIInChI=1S/C26H21ClN6O4S/c1-17-6-5-7-19(14-17)29-24(34)15-23-22(16-28)25(33(31-23)20-8-3-2-4-9-20)30-26(35)32-38(36,37)21-12-10-18(27)11-13-21/h2-14H,15H2,1H3,(H,29,34)(H2,30,32,35)
InChIKeyFYQCFDUVIRTEBQ-UHFFFAOYSA-N
MW549.01 g/mol
LogP4.40
Rot. Bonds7

About 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide

2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 139822606) has the molecular formula C26H21ClN6O4S and a molecular weight of 549.01 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide
PubChem CID139822606
Molecular FormulaC26H21ClN6O4S
Molecular Weight549.01 g/mol
Exact Mass548.10
IUPAC Name2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cc2nn(-c3ccccc3)c(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)c2C#N)c1
InChIInChI=1S/C26H21ClN6O4S/c1-17-6-5-7-19(14-17)29-24(34)15-23-22(16-28)25(33(31-23)20-8-3-2-4-9-20)30-26(35)32-38(36,37)21-12-10-18(27)11-13-21/h2-14H,15H2,1H3,(H,29,34)(H2,30,32,35)
InChIKeyFYQCFDUVIRTEBQ-UHFFFAOYSA-N
XLogP4.40
TPSA145.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.01
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]acetate
CID 139822646
2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-N-(4-methylphenyl)acetamide
CID 139822594
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
N-(4-chlorophenyl)sulfonyl-2-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide;N-(4-chlorophenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide;N-(4-cyanophenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 87894255
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)urea
CID 4830051
2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 11517452
2-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 4578573
1-[5-cyano-3-(4-methylphenyl)imidazol-4-yl]-3-(4-methylphenyl)sulfonylurea
CID 10620700
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22921487
2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(3-methylphenyl)acetamide
CID 126059067

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide (CID 139822606) is 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cc2nn(-c3ccccc3)c(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)c2C#N)c1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is FYQCFDUVIRTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4S/c1-17-6-5-7-19(14-17)29-24(34)15-23-22(16-28)25(33(31-23)20-8-3-2-4-9-20)30-26(35)32-38(36,37)21-12-10-18(27)11-13-21/h2-14H,15H2,1H3,(H,29,34)(H2,30,32,35).
What are the key properties of 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide?
2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 549.01 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)sulfonylcarbamoylamino]-4-cyano-1-phenylpyrazol-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 139822606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).