7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

C19H17ClN2O4S — CID 155527092

IUPAC7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H17ClN2O4S/c1-12-18-17(13-5-3-8-16(9-13)25-2)11-27(23,24)26-19(18)22(21-12)15-7-4-6-14(20)10-15/h3-10,17H,11H2,1-2H3
InChIKeyPEGDWAZVYUFIRC-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.70
Rot. Bonds3

About 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155527092) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155527092
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H17ClN2O4S/c1-12-18-17(13-5-3-8-16(9-13)25-2)11-27(23,24)26-19(18)22(21-12)15-7-4-6-14(20)10-15/h3-10,17H,11H2,1-2H3
InChIKeyPEGDWAZVYUFIRC-UHFFFAOYSA-N
XLogP3.70
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155527092) is 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1.
What is the InChIKey of 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is PEGDWAZVYUFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-12-18-17(13-5-3-8-16(9-13)25-2)11-27(23,24)26-19(18)22(21-12)15-7-4-6-14(20)10-15/h3-10,17H,11H2,1-2H3.
What are the key properties of 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 404.88 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155527092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).