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

C16H19F2N5O3S2 — CID 11524815

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C16H19F2N5O3S2/c1-26-14-9-13(22-28(24,25)23-7-5-19-6-8-23)20-16(21-14)27-10-11-3-2-4-12(17)15(11)18/h2-4,9,19H,5-8,10H2,1H3,(H,20,21,22)
InChIKeyKNPHDNZQXYLZMW-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.62
Rot. Bonds7

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide (PubChem CID 11524815) has the molecular formula C16H19F2N5O3S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
PubChem CID11524815
Molecular FormulaC16H19F2N5O3S2
Molecular Weight431.49 g/mol
Exact Mass431.09
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C16H19F2N5O3S2/c1-26-14-9-13(22-28(24,25)23-7-5-19-6-8-23)20-16(21-14)27-10-11-3-2-4-12(17)15(11)18/h2-4,9,19H,5-8,10H2,1H3,(H,20,21,22)
InChIKeyKNPHDNZQXYLZMW-UHFFFAOYSA-N
XLogP1.62
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-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]piperazine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide (CID 11524815) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide?
The InChIKey is KNPHDNZQXYLZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3S2/c1-26-14-9-13(22-28(24,25)23-7-5-19-6-8-23)20-16(21-14)27-10-11-3-2-4-12(17)15(11)18/h2-4,9,19H,5-8,10H2,1H3,(H,20,21,22).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide has a molecular weight of 431.49 g/mol, XLogP of 1.62, 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]piperazine-1-sulfonamide is sourced from PubChem (CID 11524815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).