N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide

C23H18ClFN4O3S — CID 142008247

IUPACN-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide
SMILESCc1c(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H18ClFN4O3S/c1-14-21(27-23(28-22(14)30)26-18-10-8-16(24)9-11-18)15-4-2-6-19(12-15)29-33(31,32)20-7-3-5-17(25)13-20/h2-13,29H,1H3,(H2,26,27,28,30)
InChIKeyFCKTYVGUBGMEOM-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.08
Rot. Bonds6

About N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide

N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 142008247) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID142008247
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC NameN-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide
SMILESCc1c(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H18ClFN4O3S/c1-14-21(27-23(28-22(14)30)26-18-10-8-16(24)9-11-18)15-4-2-6-19(12-15)29-33(31,32)20-7-3-5-17(25)13-20/h2-13,29H,1H3,(H2,26,27,28,30)
InChIKeyFCKTYVGUBGMEOM-UHFFFAOYSA-N
XLogP5.08
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide (CID 142008247) is N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide is Cc1c(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is FCKTYVGUBGMEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-14-21(27-23(28-22(14)30)26-18-10-8-16(24)9-11-18)15-4-2-6-19(12-15)29-33(31,32)20-7-3-5-17(25)13-20/h2-13,29H,1H3,(H2,26,27,28,30).
What are the key properties of N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide?
N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 484.94 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 142008247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).