N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide

C17H18F5N5O3S2 — CID 59558755

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)nc(SCc2cccc(F)c2F)n1)N1CCNCC1
InChIInChI=1S/C17H18F5N5O3S2/c18-12-3-1-2-11(15(12)19)9-31-16-24-13(8-14(25-16)30-10-17(20,21)22)26-32(28,29)27-6-4-23-5-7-27/h1-3,8,23H,4-7,9-10H2,(H,24,25,26)
InChIKeyVXZGOZMSIJOPCS-UHFFFAOYSA-N
MW499.49 g/mol
LogP2.55
Rot. Bonds8

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide (PubChem CID 59558755) has the molecular formula C17H18F5N5O3S2 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide
PubChem CID59558755
Molecular FormulaC17H18F5N5O3S2
Molecular Weight499.49 g/mol
Exact Mass499.08
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)nc(SCc2cccc(F)c2F)n1)N1CCNCC1
InChIInChI=1S/C17H18F5N5O3S2/c18-12-3-1-2-11(15(12)19)9-31-16-24-13(8-14(25-16)30-10-17(20,21)22)26-32(28,29)27-6-4-23-5-7-27/h1-3,8,23H,4-7,9-10H2,(H,24,25,26)
InChIKeyVXZGOZMSIJOPCS-UHFFFAOYSA-N
XLogP2.55
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.55
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-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide (CID 59558755) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide is O=S(=O)(Nc1cc(OCC(F)(F)F)nc(SCc2cccc(F)c2F)n1)N1CCNCC1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide?
The InChIKey is VXZGOZMSIJOPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N5O3S2/c18-12-3-1-2-11(15(12)19)9-31-16-24-13(8-14(25-16)30-10-17(20,21)22)26-32(28,29)27-6-4-23-5-7-27/h1-3,8,23H,4-7,9-10H2,(H,24,25,26).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide has a molecular weight of 499.49 g/mol, XLogP of 2.55, 8 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-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 59558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).