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

C17H20F2N4O4S2 — CID 11496028

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H20F2N4O4S2/c1-11(9-24)27-15-8-14(22-29(25,26)23-6-3-7-23)20-17(21-15)28-10-12-4-2-5-13(18)16(12)19/h2,4-5,8,11,24H,3,6-7,9-10H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyITTVJRINDUYCJC-LLVKDONJSA-N
MW446.50 g/mol
LogP2.17
Rot. Bonds9

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 11496028) has the molecular formula C17H20F2N4O4S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID11496028
Molecular FormulaC17H20F2N4O4S2
Molecular Weight446.50 g/mol
Exact Mass446.09
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H20F2N4O4S2/c1-11(9-24)27-15-8-14(22-29(25,26)23-6-3-7-23)20-17(21-15)28-10-12-4-2-5-13(18)16(12)19/h2,4-5,8,11,24H,3,6-7,9-10H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyITTVJRINDUYCJC-LLVKDONJSA-N
XLogP2.17
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (CID 11496028) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is C[C@H](CO)Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is ITTVJRINDUYCJC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F2N4O4S2/c1-11(9-24)27-15-8-14(22-29(25,26)23-6-3-7-23)20-17(21-15)28-10-12-4-2-5-13(18)16(12)19/h2,4-5,8,11,24H,3,6-7,9-10H2,1H3,(H,20,21,22)/t11-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 446.50 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 11496028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).