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

C25H24Cl3N3O2S — CID 67444498

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2C)c1
InChIInChI=1S/C25H24Cl3N3O2S/c1-15-4-5-16(2)24(12-15)34(32,33)29-14-22-17(3)25(18-6-8-19(26)9-7-18)31(30-22)23-11-10-20(27)13-21(23)28/h4-13,17,25,29H,14H2,1-3H3
InChIKeyKHIMFLSEYDSSDW-UHFFFAOYSA-N
MW536.91 g/mol
LogP6.80
Rot. Bonds6

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

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 67444498) has the molecular formula C25H24Cl3N3O2S and a molecular weight of 536.91 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID67444498
Molecular FormulaC25H24Cl3N3O2S
Molecular Weight536.91 g/mol
Exact Mass535.07
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2C)c1
InChIInChI=1S/C25H24Cl3N3O2S/c1-15-4-5-16(2)24(12-15)34(32,33)29-14-22-17(3)25(18-6-8-19(26)9-7-18)31(30-22)23-11-10-20(27)13-21(23)28/h4-13,17,25,29H,14H2,1-3H3
InChIKeyKHIMFLSEYDSSDW-UHFFFAOYSA-N
XLogP6.80
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 56.80
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)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide (CID 67444498) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2C)c1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is KHIMFLSEYDSSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N3O2S/c1-15-4-5-16(2)24(12-15)34(32,33)29-14-22-17(3)25(18-6-8-19(26)9-7-18)31(30-22)23-11-10-20(27)13-21(23)28/h4-13,17,25,29H,14H2,1-3H3.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 536.91 g/mol, XLogP of 6.80, 6 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)-4-methyl-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 67444498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).