N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide

C33H28ClF3N4O5S2 — CID 67869444

IUPACN-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide
SMILESCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H28ClF3N4O5S2/c1-2-11-28-26(31(39-48(45,46)33(35,36)37)41(38-28)29-17-10-9-16-27(29)34)20-22-18-19-25(23-12-5-3-6-13-23)30(21-22)47(43,44)40-32(42)24-14-7-4-8-15-24/h3-10,12-19,21,39H,2,11,20H2,1H3,(H,40,42)
InChIKeyGHAICUBTCDWBDM-UHFFFAOYSA-N
MW717.19 g/mol
LogP7.12
Rot. Bonds11

About N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide

N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide (PubChem CID 67869444) has the molecular formula C33H28ClF3N4O5S2 and a molecular weight of 717.19 g/mol. Its IUPAC name is N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide
PubChem CID67869444
Molecular FormulaC33H28ClF3N4O5S2
Molecular Weight717.19 g/mol
Exact Mass716.11
IUPAC NameN-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide
SMILESCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H28ClF3N4O5S2/c1-2-11-28-26(31(39-48(45,46)33(35,36)37)41(38-28)29-17-10-9-16-27(29)34)20-22-18-19-25(23-12-5-3-6-13-23)30(21-22)47(43,44)40-32(42)24-14-7-4-8-15-24/h3-10,12-19,21,39H,2,11,20H2,1H3,(H,40,42)
InChIKeyGHAICUBTCDWBDM-UHFFFAOYSA-N
XLogP7.12
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.19
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
CID 19783182
N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
CID 19783196
N-[4-(carbamoylsulfamoyl)phenyl]-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631667
N-[4-(acetylsulfamoyl)phenyl]-4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 59631882
N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 67869409
N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
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N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
CID 67885313
N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 67921124
N-[N'-(4-aminophenyl)sulfonylcarbamimidoyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655819
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-sulfamoylphenyl)benzamide
CID 68656093
N-[2-[4-[[1-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethylsulfonylamino)-3-propylpyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 88475922
N-[2-[4-[[3-propyl-1-[2-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 88475938

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide?
The IUPAC name of N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide (CID 67869444) is N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide.
What is the SMILES notation for N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide?
The canonical SMILES for N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide is CCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide?
The InChIKey is GHAICUBTCDWBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF3N4O5S2/c1-2-11-28-26(31(39-48(45,46)33(35,36)37)41(38-28)29-17-10-9-16-27(29)34)20-22-18-19-25(23-12-5-3-6-13-23)30(21-22)47(43,44)40-32(42)24-14-7-4-8-15-24/h3-10,12-19,21,39H,2,11,20H2,1H3,(H,40,42).
What are the key properties of N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide?
N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide has a molecular weight of 717.19 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide is sourced from PubChem (CID 67869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).