(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate

C27H23ClN4O5S — CID 23881876

IUPAC(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
SMILESCc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCc3ccc(C#N)cc3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23ClN4O5S/c1-18-25(26(33)32(30(18)2)21-7-5-4-6-8-21)31(3)38(35,36)22-13-14-24(28)23(15-22)27(34)37-17-20-11-9-19(16-29)10-12-20/h4-15H,17H2,1-3H3
InChIKeyQUQVKBWNQULQAF-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.19
Rot. Bonds7

About (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate

(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (PubChem CID 23881876) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
PubChem CID23881876
Molecular FormulaC27H23ClN4O5S
Molecular Weight551.02 g/mol
Exact Mass550.11
IUPAC Name(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
SMILESCc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCc3ccc(C#N)cc3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H23ClN4O5S/c1-18-25(26(33)32(30(18)2)21-7-5-4-6-8-21)31(3)38(35,36)22-13-14-24(28)23(15-22)27(34)37-17-20-11-9-19(16-29)10-12-20/h4-15H,17H2,1-3H3
InChIKeyQUQVKBWNQULQAF-UHFFFAOYSA-N
XLogP4.19
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4658785
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
CID 2367826
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2348540
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
(4-nitrophenyl)methyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzoate
CID 25036861
N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide
CID 166347797

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate (CID 23881876) is (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCc3ccc(C#N)cc3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
The InChIKey is QUQVKBWNQULQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-18-25(26(33)32(30(18)2)21-7-5-4-6-8-21)31(3)38(35,36)22-13-14-24(28)23(15-22)27(34)37-17-20-11-9-19(16-29)10-12-20/h4-15H,17H2,1-3H3.
What are the key properties of (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate?
(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate has a molecular weight of 551.02 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 23881876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).