(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

C22H20ClN3O4S2 — CID 31646755

IUPAC(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCCCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H20ClN3O4S2/c1-3-4-17-24-25-22(31-17)26-18(14-7-9-15(23)10-8-14)20(19(27)21(26)28)32(29,30)16-11-5-13(2)6-12-16/h5-12,18,27H,3-4H2,1-2H3/t18-/m1/s1
InChIKeyKFESTHYKQLDTGU-GOSISDBHSA-N
MW490.01 g/mol
LogP4.78
Rot. Bonds6

About (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 31646755) has the molecular formula C22H20ClN3O4S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
PubChem CID31646755
Molecular FormulaC22H20ClN3O4S2
Molecular Weight490.01 g/mol
Exact Mass489.06
IUPAC Name(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
SMILESCCCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H20ClN3O4S2/c1-3-4-17-24-25-22(31-17)26-18(14-7-9-15(23)10-8-14)20(19(27)21(26)28)32(29,30)16-11-5-13(2)6-12-16/h5-12,18,27H,3-4H2,1-2H3/t18-/m1/s1
InChIKeyKFESTHYKQLDTGU-GOSISDBHSA-N
XLogP4.78
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017617
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyl-2H-pyrrol-5-one
CID 95052476
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 30845141
1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017800
(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 1108919
(2R)-3-(benzenesulfonyl)-4-hydroxy-1,2-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 95052259
2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017761
methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 31646797
(2R)-1-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052505
methyl 4-[(2R)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052603
2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017801

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 31646755) is (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is CCCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)s1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is KFESTHYKQLDTGU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2/c1-3-4-17-24-25-22(31-17)26-18(14-7-9-15(23)10-8-14)20(19(27)21(26)28)32(29,30)16-11-5-13(2)6-12-16/h5-12,18,27H,3-4H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 490.01 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 31646755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).