4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide

C16H21N5O2S2 — CID 165421041

IUPAC4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide
SMILESCSc1nccc(-c2cccc(CN3CCN(S(N)(=O)=O)CC3)c2)n1
InChIInChI=1S/C16H21N5O2S2/c1-24-16-18-6-5-15(19-16)14-4-2-3-13(11-14)12-20-7-9-21(10-8-20)25(17,22)23/h2-6,11H,7-10,12H2,1H3,(H2,17,22,23)
InChIKeyDBNHQQBUMUVAAF-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.19
Rot. Bonds5

About 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide

4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 165421041) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID165421041
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide
SMILESCSc1nccc(-c2cccc(CN3CCN(S(N)(=O)=O)CC3)c2)n1
InChIInChI=1S/C16H21N5O2S2/c1-24-16-18-6-5-15(19-16)14-4-2-3-13(11-14)12-20-7-9-21(10-8-20)25(17,22)23/h2-6,11H,7-10,12H2,1H3,(H2,17,22,23)
InChIKeyDBNHQQBUMUVAAF-UHFFFAOYSA-N
XLogP1.19
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide (CID 165421041) is 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide is CSc1nccc(-c2cccc(CN3CCN(S(N)(=O)=O)CC3)c2)n1.
What is the InChIKey of 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is DBNHQQBUMUVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-24-16-18-6-5-15(19-16)14-4-2-3-13(11-14)12-20-7-9-21(10-8-20)25(17,22)23/h2-6,11H,7-10,12H2,1H3,(H2,17,22,23).
What are the key properties of 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide?
4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 379.51 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylsulfanylpyrimidin-4-yl)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 165421041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).