N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide

C20H19ClFN3O3S — CID 161304717

IUPACN-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide
SMILESCOc1ccc(Cc2ncc(F)c(Cc3ccccc3NS(C)(=O)=O)n2)cc1Cl
InChIInChI=1S/C20H19ClFN3O3S/c1-28-19-8-7-13(9-15(19)21)10-20-23-12-16(22)18(24-20)11-14-5-3-4-6-17(14)25-29(2,26)27/h3-9,12,25H,10-11H2,1-2H3
InChIKeyVICCFTNXAJLPJJ-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.83
Rot. Bonds7

About N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide

N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide (PubChem CID 161304717) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide
PubChem CID161304717
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC NameN-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide
SMILESCOc1ccc(Cc2ncc(F)c(Cc3ccccc3NS(C)(=O)=O)n2)cc1Cl
InChIInChI=1S/C20H19ClFN3O3S/c1-28-19-8-7-13(9-15(19)21)10-20-23-12-16(22)18(24-20)11-14-5-3-4-6-17(14)25-29(2,26)27/h3-9,12,25H,10-11H2,1-2H3
InChIKeyVICCFTNXAJLPJJ-UHFFFAOYSA-N
XLogP3.83
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-((4-(2-(3,5-dichloro-4-(2-chloroethoxy)phenyl)propan-2-yl)phenoxy)methyl)pyrimidin-2-yl)methanesulfonamide
CID 146484331
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 146520543
N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)phenyl)methanesulfonamide
CID 44410700
5-(3-Chloro-4-methoxyphenyl)-4-phenylpyrimidin-2-amine
CID 134142882
N-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293527
N-[6-(3-chloro-4-cyclopropyloxyphenyl)pyrimidin-4-yl]-4-fluorobenzenesulfonamide
CID 71285521
N-[6-(3-chloro-4-cyclopropyloxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 71282692
4-[4-(3-Chloro-4-methoxybenzenesulfonyl)piperazin-1-YL]-6-(4-fluorophenyl)pyrimidine
CID 53071468
4-[4-(3-Chloro-4-methoxybenzenesulfonyl)piperazin-1-YL]-6-(3-fluorophenyl)pyrimidine
CID 53071498
2-Chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11618401
N-[2-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 44223347
(1R)-N'-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51035989

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide (CID 161304717) is N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide is COc1ccc(Cc2ncc(F)c(Cc3ccccc3NS(C)(=O)=O)n2)cc1Cl.
What is the InChIKey of N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is VICCFTNXAJLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c1-28-19-8-7-13(9-15(19)21)10-20-23-12-16(22)18(24-20)11-14-5-3-4-6-17(14)25-29(2,26)27/h3-9,12,25H,10-11H2,1-2H3.
What are the key properties of N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide?
N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 435.91 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3-chloro-4-methoxyphenyl)methyl]-5-fluoropyrimidin-4-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 161304717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).