N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide

C25H24Cl2FN3O3S — CID 59410970

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(F)cc3C)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H24Cl2FN3O3S/c1-3-34-21-8-4-17(5-9-21)24-14-20(30-31(24)23-10-6-18(26)13-22(23)27)15-29-35(32,33)25-11-7-19(28)12-16(25)2/h4-13,24,29H,3,14-15H2,1-2H3
InChIKeyVQKSSBDSSWHSRG-UHFFFAOYSA-N
MW536.46 g/mol
LogP6.13
Rot. Bonds8

About N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide

N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 59410970) has the molecular formula C25H24Cl2FN3O3S and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID59410970
Molecular FormulaC25H24Cl2FN3O3S
Molecular Weight536.46 g/mol
Exact Mass535.09
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(F)cc3C)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H24Cl2FN3O3S/c1-3-34-21-8-4-17(5-9-21)24-14-20(30-31(24)23-10-6-18(26)13-22(23)27)15-29-35(32,33)25-11-7-19(28)12-16(25)2/h4-13,24,29H,3,14-15H2,1-2H3
InChIKeyVQKSSBDSSWHSRG-UHFFFAOYSA-N
XLogP6.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide (CID 59410970) is N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide is CCOc1ccc(C2CC(CNS(=O)(=O)c3ccc(F)cc3C)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is VQKSSBDSSWHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O3S/c1-3-34-21-8-4-17(5-9-21)24-14-20(30-31(24)23-10-6-18(26)13-22(23)27)15-29-35(32,33)25-11-7-19(28)12-16(25)2/h4-13,24,29H,3,14-15H2,1-2H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 536.46 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 59410970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).