sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate

C18H17Cl2N2NaO5S2 — CID 23686676

IUPACsodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate
SMILESCc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc2)CC1.[Na+]
InChIInChI=1S/C18H18Cl2N2O5S2.Na/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)28(23,24)8-9-29(25,26)27;/h2-5,10-11H,6-9H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyZRHVIBPVGBXNFG-UHFFFAOYSA-M
MW499.37 g/mol
LogP0.24
Rot. Bonds6

About sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate

sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate (PubChem CID 23686676) has the molecular formula C18H17Cl2N2NaO5S2 and a molecular weight of 499.37 g/mol. Its IUPAC name is sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate.

Molecular Properties

Compound Namesodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate
PubChem CID23686676
Molecular FormulaC18H17Cl2N2NaO5S2
Molecular Weight499.37 g/mol
Exact Mass497.99
IUPAC Namesodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate
SMILESCc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc2)CC1.[Na+]
InChIInChI=1S/C18H18Cl2N2O5S2.Na/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)28(23,24)8-9-29(25,26)27;/h2-5,10-11H,6-9H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyZRHVIBPVGBXNFG-UHFFFAOYSA-M
XLogP0.24
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-(2-Dimethylaminoethylsulfonyl)-phenyl-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 82580
Ethanesulfonic acid, 2-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulfonyl]-, sodium salt (1:1)
CID 23686663
Formic acid, compd. with 2-((4-(3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)sulfonyl)-N,N-dimethylethanamine (1:1)
CID 164343
1H-Pyrazole, 3-(4-chlorophenyl)-4,5-dihydro-1-(4-(methylsulfonyl)phenyl)-
CID 84333
3,5-Bis-(4-chloro-phenyl)-1-(4-methanesulfonyl-phenyl)-4,5-dihydro-1H-pyrazole (10j)
CID 126842561
4-[3-(4-Chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035772
2-Propanesulfonic acid, 1-((4-(3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)sulfonyl)-2-methyl-, sodium salt (1:1)
CID 23673602
2-[[4-[3-(4,5-dichloro-2-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulphonyl]ethyl acetate
CID 3015778
2-(2-((4-(3-(4-Chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)sulfonyl)ethoxy)-N,N-dimethylethanamine
CID 21115727
2-((4-(3-(4-Chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)sulphonyl)ethanol
CID 77218
3-(4-Chlorophenyl)-4,5-dihydro-1-(4-(vinylsulphonyl)phenyl)-1H-pyrazole
CID 83405
Ethanamine, 2-(2-((4-(3-(4,5-dichloro-2-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)sulfonyl)ethoxy)-N,N-dimethyl-
CID 118821

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
The IUPAC name of sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate (CID 23686676) is sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate.
What is the SMILES notation for sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
The canonical SMILES for sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate is Cc1cc(Cl)c(Cl)cc1C1=NN(c2ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc2)CC1.[Na+].
What is the InChIKey of sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
The InChIKey is ZRHVIBPVGBXNFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18Cl2N2O5S2.Na/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)28(23,24)8-9-29(25,26)27;/h2-5,10-11H,6-9H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate has a molecular weight of 499.37 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate is sourced from PubChem (CID 23686676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).