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

C22H18ClNO4S2 — CID 30845141

IUPAC(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3cccs3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S2/c1-14-4-10-18(11-5-14)30(27,28)21-19(15-6-8-16(23)9-7-15)24(22(26)20(21)25)13-17-3-2-12-29-17/h2-12,19,25H,13H2,1H3/t19-/m0/s1
InChIKeySZYQUPDBDYSNPZ-IBGZPJMESA-N
MW459.98 g/mol
LogP5.04
Rot. Bonds5

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

(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 30845141) has the molecular formula C22H18ClNO4S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID30845141
Molecular FormulaC22H18ClNO4S2
Molecular Weight459.98 g/mol
Exact Mass459.04
IUPAC Name(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3cccs3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S2/c1-14-4-10-18(11-5-14)30(27,28)21-19(15-6-8-16(23)9-7-15)24(22(26)20(21)25)13-17-3-2-12-29-17/h2-12,19,25H,13H2,1H3/t19-/m0/s1
InChIKeySZYQUPDBDYSNPZ-IBGZPJMESA-N
XLogP5.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 53017845
(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 95052664
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 95052674
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017801
1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017800
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052634
methyl 4-[(2R)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052603
methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052604
(2R)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052659
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (CID 30845141) is (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3cccs3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is SZYQUPDBDYSNPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClNO4S2/c1-14-4-10-18(11-5-14)30(27,28)21-19(15-6-8-16(23)9-7-15)24(22(26)20(21)25)13-17-3-2-12-29-17/h2-12,19,25H,13H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 459.98 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 30845141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).