3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

C22H18ClNO5S2 — CID 53017845

IUPAC3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C22H18ClNO5S2/c1-29-16-8-4-14(5-9-16)19-21(31(27,28)18-10-6-15(23)7-11-18)20(25)22(26)24(19)13-17-3-2-12-30-17/h2-12,19,25H,13H2,1H3
InChIKeyWTZRKNYOPPLWCE-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.74
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 53017845) has the molecular formula C22H18ClNO5S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID53017845
Molecular FormulaC22H18ClNO5S2
Molecular Weight475.98 g/mol
Exact Mass475.03
IUPAC Name3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C22H18ClNO5S2/c1-29-16-8-4-14(5-9-16)19-21(31(27,28)18-10-6-15(23)7-11-18)20(25)22(26)24(19)13-17-3-2-12-30-17/h2-12,19,25H,13H2,1H3
InChIKeyWTZRKNYOPPLWCE-UHFFFAOYSA-N
XLogP4.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (CID 53017845) is 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is COc1ccc(C2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is WTZRKNYOPPLWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5S2/c1-29-16-8-4-14(5-9-16)19-21(31(27,28)18-10-6-15(23)7-11-18)20(25)22(26)24(19)13-17-3-2-12-30-17/h2-12,19,25H,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 475.98 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 53017845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).