3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide

C25H25ClN2O5S — CID 66666412

IUPAC3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(CCC(N)=O)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-16-13-19(26)6-9-21(16)22(17-3-7-20(8-4-17)34(2,32)33)14-23(29)18-5-10-25(31)28(15-18)12-11-24(27)30/h3-10,13,15,22H,11-12,14H2,1-2H3,(H2,27,30)
InChIKeyMRYWZVZUSQSADL-UHFFFAOYSA-N
MW501.00 g/mol
LogP3.49
Rot. Bonds9

About 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide

3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide (PubChem CID 66666412) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide.

Molecular Properties

Compound Name3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide
PubChem CID66666412
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Name3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(CCC(N)=O)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H25ClN2O5S/c1-16-13-19(26)6-9-21(16)22(17-3-7-20(8-4-17)34(2,32)33)14-23(29)18-5-10-25(31)28(15-18)12-11-24(27)30/h3-10,13,15,22H,11-12,14H2,1-2H3,(H2,27,30)
InChIKeyMRYWZVZUSQSADL-UHFFFAOYSA-N
XLogP3.49
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide?
The IUPAC name of 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide (CID 66666412) is 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide.
What is the SMILES notation for 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide?
The canonical SMILES for 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide is Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(CCC(N)=O)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide?
The InChIKey is MRYWZVZUSQSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-16-13-19(26)6-9-21(16)22(17-3-7-20(8-4-17)34(2,32)33)14-23(29)18-5-10-25(31)28(15-18)12-11-24(27)30/h3-10,13,15,22H,11-12,14H2,1-2H3,(H2,27,30).
What are the key properties of 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide?
3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide has a molecular weight of 501.00 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide is sourced from PubChem (CID 66666412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).