2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate

C17H17ClN2O6S2 — CID 3023744

IUPAC2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C17H17ClN2O6S2/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)27(21,22)12-11-26-28(23,24)25/h1-8H,9-12H2,(H,23,24,25)
InChIKeyFRJANZDCNXJKSO-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 3023744) has the molecular formula C17H17ClN2O6S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID3023744
Molecular FormulaC17H17ClN2O6S2
Molecular Weight444.92 g/mol
Exact Mass444.02
IUPAC Name2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C17H17ClN2O6S2/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)27(21,22)12-11-26-28(23,24)25/h1-8H,9-12H2,(H,23,24,25)
InChIKeyFRJANZDCNXJKSO-UHFFFAOYSA-N
XLogP2.55
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate (CID 3023744) is 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate is O=S(=O)(O)OCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is FRJANZDCNXJKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S2/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)27(21,22)12-11-26-28(23,24)25/h1-8H,9-12H2,(H,23,24,25).
What are the key properties of 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 444.92 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 3023744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).