8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

C26H21ClN2O5S2 — CID 71574973

IUPAC8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(SC)cc2)C1
InChIInChI=1S/C26H21ClN2O5S2/c1-33-23-13-5-17-6-14-24(30)34-26(17)25(23)21-15-22(16-3-9-19(35-2)10-4-16)29(28-21)36(31,32)20-11-7-18(27)8-12-20/h3-14,22H,15H2,1-2H3
InChIKeyBKHDOHWWOITEPN-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.72
Rot. Bonds6

About 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (PubChem CID 71574973) has the molecular formula C26H21ClN2O5S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
PubChem CID71574973
Molecular FormulaC26H21ClN2O5S2
Molecular Weight541.05 g/mol
Exact Mass540.06
IUPAC Name8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(SC)cc2)C1
InChIInChI=1S/C26H21ClN2O5S2/c1-33-23-13-5-17-6-14-24(30)34-26(17)25(23)21-15-22(16-3-9-19(35-2)10-4-16)29(28-21)36(31,32)20-11-7-18(27)8-12-20/h3-14,22H,15H2,1-2H3
InChIKeyBKHDOHWWOITEPN-UHFFFAOYSA-N
XLogP5.72
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The IUPAC name of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (CID 71574973) is 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The canonical SMILES for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(SC)cc2)C1.
What is the InChIKey of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The InChIKey is BKHDOHWWOITEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S2/c1-33-23-13-5-17-6-14-24(30)34-26(17)25(23)21-15-22(16-3-9-19(35-2)10-4-16)29(28-21)36(31,32)20-11-7-18(27)8-12-20/h3-14,22H,15H2,1-2H3.
What are the key properties of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one has a molecular weight of 541.05 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 71574973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).