N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide

C26H25Cl3N4O4S — CID 59410988

IUPACN-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide
SMILESCCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25Cl3N4O4S/c1-3-37-25-11-9-20(31-16(2)34)14-26(25)38(35,36)30-15-21-13-24(17-4-6-18(27)7-5-17)33(32-21)23-10-8-19(28)12-22(23)29/h4-12,14,24,30H,3,13,15H2,1-2H3,(H,31,34)
InChIKeyFHAFVRXPCVUYOQ-UHFFFAOYSA-N
MW595.94 g/mol
LogP6.29
Rot. Bonds9

About N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide

N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide (PubChem CID 59410988) has the molecular formula C26H25Cl3N4O4S and a molecular weight of 595.94 g/mol. Its IUPAC name is N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide
PubChem CID59410988
Molecular FormulaC26H25Cl3N4O4S
Molecular Weight595.94 g/mol
Exact Mass594.07
IUPAC NameN-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide
SMILESCCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25Cl3N4O4S/c1-3-37-25-11-9-20(31-16(2)34)14-26(25)38(35,36)30-15-21-13-24(17-4-6-18(27)7-5-17)33(32-21)23-10-8-19(28)12-22(23)29/h4-12,14,24,30H,3,13,15H2,1-2H3,(H,31,34)
InChIKeyFHAFVRXPCVUYOQ-UHFFFAOYSA-N
XLogP6.29
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.94
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]-2,5-dimethoxybenzenesulfonamide
CID 59410978
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluorobenzenesulfonamide
CID 59411037
N-[[(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 59411095
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]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 59411144
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]heptanamide
CID 25056051
[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylazanium
CID 140569965
2-chloro-N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]benzenesulfonamide;2-chloro-N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-6-methylbenzenesulfonamide;2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazole-5-carboxamide;N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,4-difluorobenzenesulfonamide;N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,6-difluorobenzenesulfonamide;N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 173089037
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
CID 11339280
ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
CID 44545458
ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 23731045

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide?
The IUPAC name of N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide (CID 59410988) is N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide.
What is the SMILES notation for N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide?
The canonical SMILES for N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide is CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide?
The InChIKey is FHAFVRXPCVUYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3N4O4S/c1-3-37-25-11-9-20(31-16(2)34)14-26(25)38(35,36)30-15-21-13-24(17-4-6-18(27)7-5-17)33(32-21)23-10-8-19(28)12-22(23)29/h4-12,14,24,30H,3,13,15H2,1-2H3,(H,31,34).
What are the key properties of N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide?
N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide has a molecular weight of 595.94 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylsulfamoyl]-4-ethoxyphenyl]acetamide is sourced from PubChem (CID 59410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).