N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide

C23H24F2N4O4S2 — CID 67051263

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide
SMILESCOc1ccc(CN(c2cc(OC)nc(SCc3cccc(F)c3F)n2)S(=O)(=O)N2CCC2)cc1
InChIInChI=1S/C23H24F2N4O4S2/c1-32-18-9-7-16(8-10-18)14-29(35(30,31)28-11-4-12-28)20-13-21(33-2)27-23(26-20)34-15-17-5-3-6-19(24)22(17)25/h3,5-10,13H,4,11-12,14-15H2,1-2H3
InChIKeyYRDJQWMNFMYUNS-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.02
Rot. Bonds10

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide (PubChem CID 67051263) has the molecular formula C23H24F2N4O4S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide
PubChem CID67051263
Molecular FormulaC23H24F2N4O4S2
Molecular Weight522.60 g/mol
Exact Mass522.12
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide
SMILESCOc1ccc(CN(c2cc(OC)nc(SCc3cccc(F)c3F)n2)S(=O)(=O)N2CCC2)cc1
InChIInChI=1S/C23H24F2N4O4S2/c1-32-18-9-7-16(8-10-18)14-29(35(30,31)28-11-4-12-28)20-13-21(33-2)27-23(26-20)34-15-17-5-3-6-19(24)22(17)25/h3,5-10,13H,4,11-12,14-15H2,1-2H3
InChIKeyYRDJQWMNFMYUNS-UHFFFAOYSA-N
XLogP4.02
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
CID 59558845
4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 123230295
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
CID 67168290
4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
CID 141306727
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 11677275
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
CID 67051312
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide
CID 59558842
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
CID 59558807
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 142687589
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 130425138
2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine
CID 143423367
[(3S)-3-amino-1-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]pyrrolidin-3-yl]-tert-butylcarbamic acid
CID 67051296

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide (CID 67051263) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide is COc1ccc(CN(c2cc(OC)nc(SCc3cccc(F)c3F)n2)S(=O)(=O)N2CCC2)cc1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide?
The InChIKey is YRDJQWMNFMYUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4S2/c1-32-18-9-7-16(8-10-18)14-29(35(30,31)28-11-4-12-28)20-13-21(33-2)27-23(26-20)34-15-17-5-3-6-19(24)22(17)25/h3,5-10,13H,4,11-12,14-15H2,1-2H3.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide has a molecular weight of 522.60 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide is sourced from PubChem (CID 67051263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).