N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide

C24H19Cl3F3N3O2S — CID 59411144

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C24H19Cl3F3N3O2S/c25-17-5-3-16(4-6-17)23-12-19(32-33(23)22-10-7-18(26)11-21(22)27)14-31-36(34,35)20-8-1-15(2-9-20)13-24(28,29)30/h1-11,23,31H,12-14H2
InChIKeyNCRBWXMXAJTUIX-UHFFFAOYSA-N
MW576.86 g/mol
LogP7.04
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 59411144) has the molecular formula C24H19Cl3F3N3O2S and a molecular weight of 576.86 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID59411144
Molecular FormulaC24H19Cl3F3N3O2S
Molecular Weight576.86 g/mol
Exact Mass575.02
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C24H19Cl3F3N3O2S/c25-17-5-3-16(4-6-17)23-12-19(32-33(23)22-10-7-18(26)11-21(22)27)14-31-36(34,35)20-8-1-15(2-9-20)13-24(28,29)30/h1-11,23,31H,12-14H2
InChIKeyNCRBWXMXAJTUIX-UHFFFAOYSA-N
XLogP7.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 59411144) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NCRBWXMXAJTUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3F3N3O2S/c25-17-5-3-16(4-6-17)23-12-19(32-33(23)22-10-7-18(26)11-21(22)27)14-31-36(34,35)20-8-1-15(2-9-20)13-24(28,29)30/h1-11,23,31H,12-14H2.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 576.86 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 59411144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).