4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C21H21N5O3S — CID 57399413

IUPAC4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nn12
InChIInChI=1S/C21H21N5O3S/c1-25(2)30(27,28)17-11-8-15(9-12-17)23-21-22-14-16-10-13-19(26(16)24-21)18-6-4-5-7-20(18)29-3/h4-14H,1-3H3,(H,23,24)
InChIKeyHYQLNTYXAJMFSB-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.40
Rot. Bonds6

About 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 57399413) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID57399413
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nn12
InChIInChI=1S/C21H21N5O3S/c1-25(2)30(27,28)17-11-8-15(9-12-17)23-21-22-14-16-10-13-19(26(16)24-21)18-6-4-5-7-20(18)29-3/h4-14H,1-3H3,(H,23,24)
InChIKeyHYQLNTYXAJMFSB-UHFFFAOYSA-N
XLogP3.40
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 57399413) is 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1ccccc1-c1ccc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nn12.
What is the InChIKey of 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HYQLNTYXAJMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25(2)30(27,28)17-11-8-15(9-12-17)23-21-22-14-16-10-13-19(26(16)24-21)18-6-4-5-7-20(18)29-3/h4-14H,1-3H3,(H,23,24).
What are the key properties of 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 57399413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).