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

C17H19F2N3O4S2 — CID 11546492

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)C2CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H19F2N3O4S2/c1-10(8-23)26-15-7-14(22-28(24,25)12-5-6-12)20-17(21-15)27-9-11-3-2-4-13(18)16(11)19/h2-4,7,10,12,23H,5-6,8-9H2,1H3,(H,20,21,22)/t10-/m1/s1
InChIKeyFCVYGORXJJZDRI-SNVBAGLBSA-N
MW431.49 g/mol
LogP2.71
Rot. Bonds9

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide (PubChem CID 11546492) has the molecular formula C17H19F2N3O4S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide
PubChem CID11546492
Molecular FormulaC17H19F2N3O4S2
Molecular Weight431.49 g/mol
Exact Mass431.08
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)C2CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H19F2N3O4S2/c1-10(8-23)26-15-7-14(22-28(24,25)12-5-6-12)20-17(21-15)27-9-11-3-2-4-13(18)16(11)19/h2-4,7,10,12,23H,5-6,8-9H2,1H3,(H,20,21,22)/t10-/m1/s1
InChIKeyFCVYGORXJJZDRI-SNVBAGLBSA-N
XLogP2.71
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.71
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]cyclopropanesulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide (CID 11546492) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide is C[C@H](CO)Oc1cc(NS(=O)(=O)C2CC2)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]cyclopropanesulfonamide?
The InChIKey is FCVYGORXJJZDRI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19F2N3O4S2/c1-10(8-23)26-15-7-14(22-28(24,25)12-5-6-12)20-17(21-15)27-9-11-3-2-4-13(18)16(11)19/h2-4,7,10,12,23H,5-6,8-9H2,1H3,(H,20,21,22)/t10-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]cyclopropanesulfonamide has a molecular weight of 431.49 g/mol, XLogP of 2.71, 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]cyclopropanesulfonamide is sourced from PubChem (CID 11546492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).