2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate

C20H20Cl2N2O4S — CID 3015778

IUPAC2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate
SMILESCC(=O)OCCS(=O)(=O)c1ccc(N2CCC(c3cc(Cl)c(Cl)cc3C)=N2)cc1
InChIInChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3
InChIKeyBPENLBNVXIQZEC-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.25
Rot. Bonds6

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

2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate (PubChem CID 3015778) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate.

Molecular Properties

Compound Name2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate
PubChem CID3015778
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Name2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate
SMILESCC(=O)OCCS(=O)(=O)c1ccc(N2CCC(c3cc(Cl)c(Cl)cc3C)=N2)cc1
InChIInChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3
InChIKeyBPENLBNVXIQZEC-UHFFFAOYSA-N
XLogP4.25
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate?
The IUPAC name of 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate (CID 3015778) is 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate.
What is the SMILES notation for 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate?
The canonical SMILES for 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate is CC(=O)OCCS(=O)(=O)c1ccc(N2CCC(c3cc(Cl)c(Cl)cc3C)=N2)cc1.
What is the InChIKey of 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate?
The InChIKey is BPENLBNVXIQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate?
2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate has a molecular weight of 455.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4,5-dichloro-2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethyl acetate is sourced from PubChem (CID 3015778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).