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

C24H22Cl3N3O4S — CID 59410978

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H22Cl3N3O4S/c1-33-19-8-10-23(34-2)24(13-19)35(31,32)28-14-18-12-22(15-3-5-16(25)6-4-15)30(29-18)21-9-7-17(26)11-20(21)27/h3-11,13,22,28H,12,14H2,1-2H3
InChIKeyUDFOHPHXLIGHDS-UHFFFAOYSA-N
MW554.88 g/mol
LogP5.95
Rot. Bonds8

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

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 59410978) has the molecular formula C24H22Cl3N3O4S and a molecular weight of 554.88 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID59410978
Molecular FormulaC24H22Cl3N3O4S
Molecular Weight554.88 g/mol
Exact Mass553.04
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H22Cl3N3O4S/c1-33-19-8-10-23(34-2)24(13-19)35(31,32)28-14-18-12-22(15-3-5-16(25)6-4-15)30(29-18)21-9-7-17(26)11-20(21)27/h3-11,13,22,28H,12,14H2,1-2H3
InChIKeyUDFOHPHXLIGHDS-UHFFFAOYSA-N
XLogP5.95
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
CID 59411037
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide
CID 59411127
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 25057334
N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 59411051
N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide
CID 59410988
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 59410980
N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 59411095
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride
CID 25055702
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 59411144
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 25056295
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3142879
[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylazanium
CID 140569965

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide (CID 59410978) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is UDFOHPHXLIGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O4S/c1-33-19-8-10-23(34-2)24(13-19)35(31,32)28-14-18-12-22(15-3-5-16(25)6-4-15)30(29-18)21-9-7-17(26)11-20(21)27/h3-11,13,22,28H,12,14H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 554.88 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 59410978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).