2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide

C17H20N4O3S2 — CID 66711165

IUPAC2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide
SMILESCS(=O)c1ncc2ccc(-c3cccc(NS(=O)(=O)C(C)(C)C)c3)n2n1
InChIInChI=1S/C17H20N4O3S2/c1-17(2,3)26(23,24)20-13-7-5-6-12(10-13)15-9-8-14-11-18-16(25(4)22)19-21(14)15/h5-11,20H,1-4H3
InChIKeyHNQWAJJMGRXECX-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide

2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide (PubChem CID 66711165) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide
PubChem CID66711165
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide
SMILESCS(=O)c1ncc2ccc(-c3cccc(NS(=O)(=O)C(C)(C)C)c3)n2n1
InChIInChI=1S/C17H20N4O3S2/c1-17(2,3)26(23,24)20-13-7-5-6-12(10-13)15-9-8-14-11-18-16(25(4)22)19-21(14)15/h5-11,20H,1-4H3
InChIKeyHNQWAJJMGRXECX-UHFFFAOYSA-N
XLogP2.67
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide (CID 66711165) is 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide is CS(=O)c1ncc2ccc(-c3cccc(NS(=O)(=O)C(C)(C)C)c3)n2n1.
What is the InChIKey of 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide?
The InChIKey is HNQWAJJMGRXECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-17(2,3)26(23,24)20-13-7-5-6-12(10-13)15-9-8-14-11-18-16(25(4)22)19-21(14)15/h5-11,20H,1-4H3.
What are the key properties of 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide?
2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide has a molecular weight of 392.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide is sourced from PubChem (CID 66711165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).