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

C18H22F2N4O5S2 — CID 130425138

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)C(O)CO
InChIInChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14?/m1/s1
InChIKeyQZECRCLSIGFCIO-YNODCEANSA-N
MW476.53 g/mol
LogP1.53
Rot. Bonds10

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 130425138) has the molecular formula C18H22F2N4O5S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID130425138
Molecular FormulaC18H22F2N4O5S2
Molecular Weight476.53 g/mol
Exact Mass476.10
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)C(O)CO
InChIInChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14?/m1/s1
InChIKeyQZECRCLSIGFCIO-YNODCEANSA-N
XLogP1.53
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (CID 130425138) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)C(O)CO.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is QZECRCLSIGFCIO-YNODCEANSA-N. The full InChI is InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14?/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 476.53 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 130425138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).