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

C17H16ClN2NaO5S2 — CID 23686663

IUPACsodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate
SMILESO=S(=O)([O-])CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+]
InChIInChI=1S/C17H17ClN2O5S2.Na/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(21,22)11-12-27(23,24)25;/h1-8H,9-12H2,(H,23,24,25);/q;+1/p-1
InChIKeyCUKVLWAEAKAWHX-UHFFFAOYSA-M
MW450.90 g/mol
LogP-0.72
Rot. Bonds6

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

sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate (PubChem CID 23686663) has the molecular formula C17H16ClN2NaO5S2 and a molecular weight of 450.90 g/mol. Its IUPAC name is sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate.

Molecular Properties

Compound Namesodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate
PubChem CID23686663
Molecular FormulaC17H16ClN2NaO5S2
Molecular Weight450.90 g/mol
Exact Mass450.01
IUPAC Namesodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate
SMILESO=S(=O)([O-])CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+]
InChIInChI=1S/C17H17ClN2O5S2.Na/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(21,22)11-12-27(23,24)25;/h1-8H,9-12H2,(H,23,24,25);/q;+1/p-1
InChIKeyCUKVLWAEAKAWHX-UHFFFAOYSA-M
XLogP-0.72
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 5-0.72
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

4-(3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)benzenesulphonamide
CID 75972
1-(4-(2-Dimethylaminoethylsulfonyl)-phenyl-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 82580
Belophor
CID 23665027
4-[3-(4-Chloro-phenyl)-5-(4-chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-benzene-sulfonamide (10d)
CID 126842558
4-(3-(4-Chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 3093171
4-[3-(4-Chlorophenyl)-5-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 14199395
5-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46830107
4-[3-(4-Chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127037904
4-[(2Z)-2-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 145957711
4-[(2E)-2-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 164611898
4-[5-(4-Chlorophenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 13927311
4-[5-(3-Chlorophenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 44193696

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
The IUPAC name of sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate (CID 23686663) is sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate.
What is the SMILES notation for sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
The canonical SMILES for sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate is O=S(=O)([O-])CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
The InChIKey is CUKVLWAEAKAWHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClN2O5S2.Na/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(21,22)11-12-27(23,24)25;/h1-8H,9-12H2,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate?
sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate has a molecular weight of 450.90 g/mol, XLogP of -0.72, 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-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate is sourced from PubChem (CID 23686663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).