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

C15H16F2N4O3S2 — CID 11516939

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C15H16F2N4O3S2/c1-24-13-8-12(20-26(22,23)21-6-3-7-21)18-15(19-13)25-9-10-4-2-5-11(16)14(10)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19,20)
InChIKeyZHWNAUARFIHHHI-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.42
Rot. Bonds7

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 11516939) has the molecular formula C15H16F2N4O3S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID11516939
Molecular FormulaC15H16F2N4O3S2
Molecular Weight402.45 g/mol
Exact Mass402.06
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C15H16F2N4O3S2/c1-24-13-8-12(20-26(22,23)21-6-3-7-21)18-15(19-13)25-9-10-4-2-5-11(16)14(10)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19,20)
InChIKeyZHWNAUARFIHHHI-UHFFFAOYSA-N
XLogP2.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide (CID 11516939) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is ZHWNAUARFIHHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O3S2/c1-24-13-8-12(20-26(22,23)21-6-3-7-21)18-15(19-13)25-9-10-4-2-5-11(16)14(10)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19,20).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 402.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 11516939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).