N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide

C18H22F2N4O2S2 — CID 71211779

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide
SMILESCC(C)(C)Oc1cc(NS(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O2S2/c1-18(2,3)26-15-10-14(23-28(25)24-8-5-9-24)21-17(22-15)27-11-12-6-4-7-13(19)16(12)20/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,21,22,23)
InChIKeyADXVQMKNDBPAEP-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.92
Rot. Bonds7

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide (PubChem CID 71211779) has the molecular formula C18H22F2N4O2S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide
PubChem CID71211779
Molecular FormulaC18H22F2N4O2S2
Molecular Weight428.53 g/mol
Exact Mass428.12
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide
SMILESCC(C)(C)Oc1cc(NS(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O2S2/c1-18(2,3)26-15-10-14(23-28(25)24-8-5-9-24)21-17(22-15)27-11-12-6-4-7-13(19)16(12)20/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,21,22,23)
InChIKeyADXVQMKNDBPAEP-UHFFFAOYSA-N
XLogP3.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide
CID 149054640
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 11677275
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 59558826
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide
CID 67051256
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-[(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
tert-butyl 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-sulfamoyl-1,4-diazepane-1-carboxylate
CID 158997193
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide
CID 59558755
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
4-[[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]amino]-hydroxy-methyl-oxo-λ6-sulfanyl]piperazin-2-one
CID 163960256

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide (CID 71211779) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide is CC(C)(C)Oc1cc(NS(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide?
The InChIKey is ADXVQMKNDBPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2S2/c1-18(2,3)26-15-10-14(23-28(25)24-8-5-9-24)21-17(22-15)27-11-12-6-4-7-13(19)16(12)20/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,21,22,23).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide has a molecular weight of 428.53 g/mol, XLogP of 3.92, 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-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide is sourced from PubChem (CID 71211779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).