N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide

C17H20N4O3S2 — CID 66711063

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

About N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide

N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide (PubChem CID 66711063) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide
PubChem CID66711063
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC NameN-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide
SMILESCS(=O)c1ncc2ccc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)n2n1
InChIInChI=1S/C17H20N4O3S2/c1-17(2,3)20-26(23,24)14-7-5-6-12(10-14)15-9-8-13-11-18-16(25(4)22)19-21(13)15/h5-11,20H,1-4H3
InChIKeyNJCNOUVDVPNDQJ-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfinyl-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazine
CID 66711400
2-methyl-N-[3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]propane-2-sulfonamide
CID 66711165
7-[3-(cyclopropylmethylsulfonyl)phenyl]-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
CID 66712630
N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzamide
CID 66711940
N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 66712508
N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712522
N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711584
N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712462
N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712752
N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711712
7-(2,6-dimethoxyphenyl)-2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazine
CID 66711251
7-(3-chlorophenyl)-N-methylpyrrolo[2,1-f][1,2,4]triazine-2-sulfonamide
CID 67440708

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide (CID 66711063) is N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide is CS(=O)c1ncc2ccc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)n2n1.
What is the InChIKey of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide?
The InChIKey is NJCNOUVDVPNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-17(2,3)20-26(23,24)14-7-5-6-12(10-14)15-9-8-13-11-18-16(25(4)22)19-21(13)15/h5-11,20H,1-4H3.
What are the key properties of N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide?
N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide has a molecular weight of 392.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide is sourced from PubChem (CID 66711063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).