2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide

C33H37ClN4O4S — CID 166346099

IUPAC2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
SMILESCc1ccc(C2(CNC(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)CCCC2)c(C)c1
InChIInChI=1S/C33H37ClN4O4S/c1-22-13-15-28(23(2)19-22)33(17-9-10-18-33)21-35-31(39)27-20-26(14-16-29(27)34)43(41,42)37(5)30-24(3)36(4)38(32(30)40)25-11-7-6-8-12-25/h6-8,11-16,19-20H,9-10,17-18,21H2,1-5H3,(H,35,39)
InChIKeyNMXXUJCQNYTWEM-UHFFFAOYSA-N
MW621.20 g/mol
LogP5.82
Rot. Bonds8

About 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide (PubChem CID 166346099) has the molecular formula C33H37ClN4O4S and a molecular weight of 621.20 g/mol. Its IUPAC name is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
PubChem CID166346099
Molecular FormulaC33H37ClN4O4S
Molecular Weight621.20 g/mol
Exact Mass620.22
IUPAC Name2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
SMILESCc1ccc(C2(CNC(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)CCCC2)c(C)c1
InChIInChI=1S/C33H37ClN4O4S/c1-22-13-15-28(23(2)19-22)33(17-9-10-18-33)21-35-31(39)27-20-26(14-16-29(27)34)43(41,42)37(5)30-24(3)36(4)38(32(30)40)25-11-7-6-8-12-25/h6-8,11-16,19-20H,9-10,17-18,21H2,1-5H3,(H,35,39)
InChIKeyNMXXUJCQNYTWEM-UHFFFAOYSA-N
XLogP5.82
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.20
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 30752508
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CID 4658785
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CID 2080635
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CID 78785930
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CID 6530610
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide?
The IUPAC name of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide (CID 166346099) is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide?
The canonical SMILES for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide is Cc1ccc(C2(CNC(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)CCCC2)c(C)c1.
What is the InChIKey of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide?
The InChIKey is NMXXUJCQNYTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O4S/c1-22-13-15-28(23(2)19-22)33(17-9-10-18-33)21-35-31(39)27-20-26(14-16-29(27)34)43(41,42)37(5)30-24(3)36(4)38(32(30)40)25-11-7-6-8-12-25/h6-8,11-16,19-20H,9-10,17-18,21H2,1-5H3,(H,35,39).
What are the key properties of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide?
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide has a molecular weight of 621.20 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide is sourced from PubChem (CID 166346099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).