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

C17H20F2N4O4S2 — CID 59558845

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCC(O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H20F2N4O4S2/c1-27-15-9-14(22-29(25,26)23-7-5-12(24)6-8-23)20-17(21-15)28-10-11-3-2-4-13(18)16(11)19/h2-4,9,12,24H,5-8,10H2,1H3,(H,20,21,22)
InChIKeyXBNVNWVPJMEVBR-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.17
Rot. Bonds7

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide (PubChem CID 59558845) 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-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
PubChem CID59558845
Molecular FormulaC17H20F2N4O4S2
Molecular Weight446.50 g/mol
Exact Mass446.09
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCC(O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H20F2N4O4S2/c1-27-15-9-14(22-29(25,26)23-7-5-12(24)6-8-23)20-17(21-15)28-10-11-3-2-4-13(18)16(11)19/h2-4,9,12,24H,5-8,10H2,1H3,(H,20,21,22)
InChIKeyXBNVNWVPJMEVBR-UHFFFAOYSA-N
XLogP2.17
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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

Analyze N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide (CID 59558845) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CCC(O)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide?
The InChIKey is XBNVNWVPJMEVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4S2/c1-27-15-9-14(22-29(25,26)23-7-5-12(24)6-8-23)20-17(21-15)28-10-11-3-2-4-13(18)16(11)19/h2-4,9,12,24H,5-8,10H2,1H3,(H,20,21,22).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide has a molecular weight of 446.50 g/mol, XLogP of 2.17, 7 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-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide is sourced from PubChem (CID 59558845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).