N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide

C18H16N6O2S — CID 118711863

IUPACN-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIInChI=1S/C18H16N6O2S/c1-19-27(25,26)16-4-2-13(3-5-16)14-10-17-18(21-12-22-24(17)11-14)23-15-6-8-20-9-7-15/h2-12,19H,1H3,(H,20,21,22,23)
InChIKeyMZZPKOYTSZDYRW-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.44
Rot. Bonds5

About N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide

N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide (PubChem CID 118711863) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
PubChem CID118711863
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
InChIInChI=1S/C18H16N6O2S/c1-19-27(25,26)16-4-2-13(3-5-16)14-10-17-18(21-12-22-24(17)11-14)23-15-6-8-20-9-7-15/h2-12,19H,1H3,(H,20,21,22,23)
InChIKeyMZZPKOYTSZDYRW-UHFFFAOYSA-N
XLogP2.44
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide (CID 118711863) is N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1.
What is the InChIKey of N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide?
The InChIKey is MZZPKOYTSZDYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-19-27(25,26)16-4-2-13(3-5-16)14-10-17-18(21-12-22-24(17)11-14)23-15-6-8-20-9-7-15/h2-12,19H,1H3,(H,20,21,22,23).
What are the key properties of N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide?
N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 118711863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).