N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide

C24H22FN3O3S — CID 42977245

IUPACN-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C24H22FN3O3S/c1-17-3-9-22(10-4-17)32(30,31)27(15-19-5-7-20(25)8-6-19)16-21-14-24(29)28-12-11-18(2)13-23(28)26-21/h3-14H,15-16H2,1-2H3
InChIKeyLAISXGKTMMHKIR-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.84
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide

N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide (PubChem CID 42977245) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
PubChem CID42977245
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C24H22FN3O3S/c1-17-3-9-22(10-4-17)32(30,31)27(15-19-5-7-20(25)8-6-19)16-21-14-24(29)28-12-11-18(2)13-23(28)26-21/h3-14H,15-16H2,1-2H3
InChIKeyLAISXGKTMMHKIR-UHFFFAOYSA-N
XLogP3.84
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-Fluoro-benzyl)-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl]-4-methyl-benzenesulfonamide
CID 3231716
2-[[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8195346
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(p-tolylsulfonyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684210
9Kab6U2xfs
CID 12692875
4-{[2-(4-Fluorophenyl)-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-7-YL]sulfonyl}benzonitrile
CID 136338997
7-[(3,4-dimethylphenyl)sulfonyl]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136666816
4-[[(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide
CID 8933333
7-(4-Ethylbenzenesulfonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112237
2-[[Cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 45851673
4-(2-{[4-(4-Fluorobenzyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}ethyl)benzenesulfonamide
CID 46337620
2-({[(4-Fluorophenyl)methyl](methyl)amino}methyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 50787903
2,5-difluoro-N-(2-(6-oxo-4-phenylpyrimidin-1(6H)-yl)ethyl)benzenesulfonamide
CID 56724555

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide (CID 42977245) is N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is LAISXGKTMMHKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-17-3-9-22(10-4-17)32(30,31)27(15-19-5-7-20(25)8-6-19)16-21-14-24(29)28-12-11-18(2)13-23(28)26-21/h3-14H,15-16H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide?
N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 451.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 42977245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).