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

C23H19Cl3N4O4S — CID 59410980

IUPACN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H19Cl3N4O4S/c1-14-2-8-19(30(31)32)12-23(14)35(33,34)27-13-18-11-22(15-3-5-16(24)6-4-15)29(28-18)21-9-7-17(25)10-20(21)26/h2-10,12,22,27H,11,13H2,1H3
InChIKeyCFWILEIWDITBBC-UHFFFAOYSA-N
MW553.86 g/mol
LogP6.15
Rot. Bonds7

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

N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 59410980) has the molecular formula C23H19Cl3N4O4S and a molecular weight of 553.86 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID59410980
Molecular FormulaC23H19Cl3N4O4S
Molecular Weight553.86 g/mol
Exact Mass552.02
IUPAC NameN-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H19Cl3N4O4S/c1-14-2-8-19(30(31)32)12-23(14)35(33,34)27-13-18-11-22(15-3-5-16(24)6-4-15)29(28-18)21-9-7-17(25)10-20(21)26/h2-10,12,22,27H,11,13H2,1H3
InChIKeyCFWILEIWDITBBC-UHFFFAOYSA-N
XLogP6.15
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.86
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 59410980) is N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is CFWILEIWDITBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O4S/c1-14-2-8-19(30(31)32)12-23(14)35(33,34)27-13-18-11-22(15-3-5-16(24)6-4-15)29(28-18)21-9-7-17(25)10-20(21)26/h2-10,12,22,27H,11,13H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 553.86 g/mol, XLogP of 6.15, 7 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-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 59410980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).