N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride

C26H22Cl4N4O2S — CID 25055702

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride
SMILESCc1cnc2c(S(=O)(=O)NCC3=NN(c4ccc(Cl)cc4Cl)C(c4ccc(Cl)cc4)C3)cccc2c1.Cl
InChIInChI=1S/C26H21Cl3N4O2S.ClH/c1-16-11-18-3-2-4-25(26(18)30-14-16)36(34,35)31-15-21-13-24(17-5-7-19(27)8-6-17)33(32-21)23-10-9-20(28)12-22(23)29;/h2-12,14,24,31H,13,15H2,1H3;1H
InChIKeyBMTQVFJUOXOACQ-UHFFFAOYSA-N
MW596.37 g/mol
LogP7.21
Rot. Bonds6

About N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride (PubChem CID 25055702) has the molecular formula C26H22Cl4N4O2S and a molecular weight of 596.37 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride
PubChem CID25055702
Molecular FormulaC26H22Cl4N4O2S
Molecular Weight596.37 g/mol
Exact Mass594.02
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride
SMILESCc1cnc2c(S(=O)(=O)NCC3=NN(c4ccc(Cl)cc4Cl)C(c4ccc(Cl)cc4)C3)cccc2c1.Cl
InChIInChI=1S/C26H21Cl3N4O2S.ClH/c1-16-11-18-3-2-4-25(26(18)30-14-16)36(34,35)31-15-21-13-24(17-5-7-19(27)8-6-17)33(32-21)23-10-9-20(28)12-22(23)29;/h2-12,14,24,31H,13,15H2,1H3;1H
InChIKeyBMTQVFJUOXOACQ-UHFFFAOYSA-N
XLogP7.21
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.37
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-5-fluoro-2-methylbenzenesulfonamide
CID 25057334
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
CID 59411037
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 59410978
N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 59411051
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 59410980
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]-3-(trifluoromethyl)benzenesulfonamide
CID 25056295
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]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 59411144
N-benzyl-3-methylquinoline-8-sulfonamide
CID 33345852
[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]-3-methylquinoline-8-sulfonamide;hydrochloride?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride (CID 25055702) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride is Cc1cnc2c(S(=O)(=O)NCC3=NN(c4ccc(Cl)cc4Cl)C(c4ccc(Cl)cc4)C3)cccc2c1.Cl.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride?
The InChIKey is BMTQVFJUOXOACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N4O2S.ClH/c1-16-11-18-3-2-4-25(26(18)30-14-16)36(34,35)31-15-21-13-24(17-5-7-19(27)8-6-17)33(32-21)23-10-9-20(28)12-22(23)29;/h2-12,14,24,31H,13,15H2,1H3;1H.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-3-methylquinoline-8-sulfonamide;hydrochloride has a molecular weight of 596.37 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-methylquinoline-8-sulfonamide;hydrochloride is sourced from PubChem (CID 25055702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).