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

C19H23F2N5O4S2 — CID 59558807

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CC(N3CCOCC3)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C19H23F2N5O4S2/c1-29-17-9-16(22-19(23-17)31-12-13-3-2-4-15(20)18(13)21)24-32(27,28)26-10-14(11-26)25-5-7-30-8-6-25/h2-4,9,14H,5-8,10-12H2,1H3,(H,22,23,24)
InChIKeyUMHZXUDBGQEPQV-UHFFFAOYSA-N
MW487.55 g/mol
LogP1.73
Rot. Bonds8

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide (PubChem CID 59558807) has the molecular formula C19H23F2N5O4S2 and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
PubChem CID59558807
Molecular FormulaC19H23F2N5O4S2
Molecular Weight487.55 g/mol
Exact Mass487.12
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CC(N3CCOCC3)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C19H23F2N5O4S2/c1-29-17-9-16(22-19(23-17)31-12-13-3-2-4-15(20)18(13)21)24-32(27,28)26-10-14(11-26)25-5-7-30-8-6-25/h2-4,9,14H,5-8,10-12H2,1H3,(H,22,23,24)
InChIKeyUMHZXUDBGQEPQV-UHFFFAOYSA-N
XLogP1.73
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide (CID 59558807) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CC(N3CCOCC3)C2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide?
The InChIKey is UMHZXUDBGQEPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O4S2/c1-29-17-9-16(22-19(23-17)31-12-13-3-2-4-15(20)18(13)21)24-32(27,28)26-10-14(11-26)25-5-7-30-8-6-25/h2-4,9,14H,5-8,10-12H2,1H3,(H,22,23,24).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide has a molecular weight of 487.55 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide is sourced from PubChem (CID 59558807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).