3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole

C40H34ClNO4S — CID 175789115

IUPAC3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOc1ccc(C2(c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3c(C)cc(Cl)cc3C)OC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H34ClNO4S/c1-27-15-21-35(22-16-27)47(43,44)42-25-36(38-28(2)23-33(41)24-29(38)3)37(26-42)40(32-17-19-34(45-4)20-18-32)39(46-40,30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-26H,1-4H3
InChIKeyGWOZIGGKMQMJRT-UHFFFAOYSA-N
MW660.24 g/mol
LogP9.20
Rot. Bonds8

About 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole

3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 175789115) has the molecular formula C40H34ClNO4S and a molecular weight of 660.24 g/mol. Its IUPAC name is 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID175789115
Molecular FormulaC40H34ClNO4S
Molecular Weight660.24 g/mol
Exact Mass659.19
IUPAC Name3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOc1ccc(C2(c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3c(C)cc(Cl)cc3C)OC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H34ClNO4S/c1-27-15-21-35(22-16-27)47(43,44)42-25-36(38-28(2)23-33(41)24-29(38)3)37(26-42)40(32-17-19-34(45-4)20-18-32)39(46-40,30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-26H,1-4H3
InChIKeyGWOZIGGKMQMJRT-UHFFFAOYSA-N
XLogP9.20
TPSA60.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.24
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole (CID 175789115) is 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole is COc1ccc(C2(c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3c(C)cc(Cl)cc3C)OC2(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is GWOZIGGKMQMJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34ClNO4S/c1-27-15-21-35(22-16-27)47(43,44)42-25-36(38-28(2)23-33(41)24-29(38)3)37(26-42)40(32-17-19-34(45-4)20-18-32)39(46-40,30-11-7-5-8-12-30)31-13-9-6-10-14-31/h5-26H,1-4H3.
What are the key properties of 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 660.24 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-dimethylphenyl)-4-[2-(4-methoxyphenyl)-3,3-diphenyloxiran-2-yl]-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 175789115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).