N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide

C24H23Cl2N3O3S — CID 67443538

IUPACN-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C2CC(C(NS(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3Cl)=NN2)cc1
InChIInChI=1S/C24H23Cl2N3O3S/c1-15-3-10-19(11-4-15)33(30,31)29-24(20-12-7-17(25)13-21(20)26)23-14-22(27-28-23)16-5-8-18(32-2)9-6-16/h3-13,22,24,27,29H,14H2,1-2H3
InChIKeyFKWQBWBDVHNAGN-UHFFFAOYSA-N
MW504.44 g/mol
LogP5.42
Rot. Bonds7

About N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide

N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 67443538) has the molecular formula C24H23Cl2N3O3S and a molecular weight of 504.44 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID67443538
Molecular FormulaC24H23Cl2N3O3S
Molecular Weight504.44 g/mol
Exact Mass503.08
IUPAC NameN-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C2CC(C(NS(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3Cl)=NN2)cc1
InChIInChI=1S/C24H23Cl2N3O3S/c1-15-3-10-19(11-4-15)33(30,31)29-24(20-12-7-17(25)13-21(20)26)23-14-22(27-28-23)16-5-8-18(32-2)9-6-16/h3-13,22,24,27,29H,14H2,1-2H3
InChIKeyFKWQBWBDVHNAGN-UHFFFAOYSA-N
XLogP5.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide (CID 67443538) is N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide is COc1ccc(C2CC(C(NS(=O)(=O)c3ccc(C)cc3)c3ccc(Cl)cc3Cl)=NN2)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is FKWQBWBDVHNAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S/c1-15-3-10-19(11-4-15)33(30,31)29-24(20-12-7-17(25)13-21(20)26)23-14-22(27-28-23)16-5-8-18(32-2)9-6-16/h3-13,22,24,27,29H,14H2,1-2H3.
What are the key properties of N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 504.44 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 67443538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).