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

C18H23F2N5O4S2 — CID 11503837

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H23F2N5O4S2/c1-12(10-26)29-16-9-15(24-31(27,28)25-7-5-21-6-8-25)22-18(23-16)30-11-13-3-2-4-14(19)17(13)20/h2-4,9,12,21,26H,5-8,10-11H2,1H3,(H,22,23,24)/t12-/m1/s1
InChIKeyDCDMRPOJLWYBFY-GFCCVEGCSA-N
MW475.54 g/mol
LogP1.37
Rot. Bonds9

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide (PubChem CID 11503837) has the molecular formula C18H23F2N5O4S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide
PubChem CID11503837
Molecular FormulaC18H23F2N5O4S2
Molecular Weight475.54 g/mol
Exact Mass475.12
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESC[C@H](CO)Oc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H23F2N5O4S2/c1-12(10-26)29-16-9-15(24-31(27,28)25-7-5-21-6-8-25)22-18(23-16)30-11-13-3-2-4-14(19)17(13)20/h2-4,9,12,21,26H,5-8,10-11H2,1H3,(H,22,23,24)/t12-/m1/s1
InChIKeyDCDMRPOJLWYBFY-GFCCVEGCSA-N
XLogP1.37
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.37
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)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide (CID 11503837) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide is C[C@H](CO)Oc1cc(NS(=O)(=O)N2CCNCC2)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]piperazine-1-sulfonamide?
The InChIKey is DCDMRPOJLWYBFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23F2N5O4S2/c1-12(10-26)29-16-9-15(24-31(27,28)25-7-5-21-6-8-25)22-18(23-16)30-11-13-3-2-4-14(19)17(13)20/h2-4,9,12,21,26H,5-8,10-11H2,1H3,(H,22,23,24)/t12-/m1/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide has a molecular weight of 475.54 g/mol, XLogP of 1.37, 9 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)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 11503837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).