N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide

C25H18FN3O5S — CID 90268954

IUPACN-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(F)/c(=N\C(=O)c3ccccc3)n(C(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H18FN3O5S/c1-17-12-14-20(15-13-17)35(33,34)28-16-21(26)22(27-23(30)18-8-4-2-5-9-18)29(25(28)32)24(31)19-10-6-3-7-11-19/h2-16H,1H3/b27-22+
InChIKeyYLKJKKXOXDOAAR-HPNDGRJYSA-N
MW491.50 g/mol
LogP2.76
Rot. Bonds4

About N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide

N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide (PubChem CID 90268954) has the molecular formula C25H18FN3O5S and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide.

Molecular Properties

Compound NameN-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide
PubChem CID90268954
Molecular FormulaC25H18FN3O5S
Molecular Weight491.50 g/mol
Exact Mass491.10
IUPAC NameN-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(F)/c(=N\C(=O)c3ccccc3)n(C(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H18FN3O5S/c1-17-12-14-20(15-13-17)35(33,34)28-16-21(26)22(27-23(30)18-8-4-2-5-9-18)29(25(28)32)24(31)19-10-6-3-7-11-19/h2-16H,1H3/b27-22+
InChIKeyYLKJKKXOXDOAAR-HPNDGRJYSA-N
XLogP2.76
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide?
The IUPAC name of N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide (CID 90268954) is N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide.
What is the SMILES notation for N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide?
The canonical SMILES for N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide is Cc1ccc(S(=O)(=O)n2cc(F)/c(=N\C(=O)c3ccccc3)n(C(=O)c3ccccc3)c2=O)cc1.
What is the InChIKey of N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide?
The InChIKey is YLKJKKXOXDOAAR-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H18FN3O5S/c1-17-12-14-20(15-13-17)35(33,34)28-16-21(26)22(27-23(30)18-8-4-2-5-9-18)29(25(28)32)24(31)19-10-6-3-7-11-19/h2-16H,1H3/b27-22+.
What are the key properties of N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide?
N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide has a molecular weight of 491.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2-oxopyrimidin-4-ylidene]benzamide is sourced from PubChem (CID 90268954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).