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

C33H28ClF3N4O5S2 — CID 67869409

IUPACN-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H28ClF3N4O5S2/c1-2-10-28-26(31(39-48(45,46)33(35,36)37)41(38-28)29-15-8-7-14-27(29)34)21-22-17-19-23(20-18-22)25-13-6-9-16-30(25)47(43,44)40-32(42)24-11-4-3-5-12-24/h3-9,11-20,39H,2,10,21H2,1H3,(H,40,42)
InChIKeySGDIADHDJGCEDV-UHFFFAOYSA-N
MW717.19 g/mol
LogP7.12
Rot. Bonds11

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

N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide (PubChem CID 67869409) has the molecular formula C33H28ClF3N4O5S2 and a molecular weight of 717.19 g/mol. Its IUPAC name is N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
PubChem CID67869409
Molecular FormulaC33H28ClF3N4O5S2
Molecular Weight717.19 g/mol
Exact Mass716.11
IUPAC NameN-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H28ClF3N4O5S2/c1-2-10-28-26(31(39-48(45,46)33(35,36)37)41(38-28)29-15-8-7-14-27(29)34)21-22-17-19-23(20-18-22)25-13-6-9-16-30(25)47(43,44)40-32(42)24-11-4-3-5-12-24/h3-9,11-20,39H,2,10,21H2,1H3,(H,40,42)
InChIKeySGDIADHDJGCEDV-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The IUPAC name of N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide (CID 67869409) is N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide is CCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The InChIKey is SGDIADHDJGCEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF3N4O5S2/c1-2-10-28-26(31(39-48(45,46)33(35,36)37)41(38-28)29-15-8-7-14-27(29)34)21-22-17-19-23(20-18-22)25-13-6-9-16-30(25)47(43,44)40-32(42)24-11-4-3-5-12-24/h3-9,11-20,39H,2,10,21H2,1H3,(H,40,42).
What are the key properties of N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
N-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]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-[2-[4-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 67869409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).