4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide

C28H26N6O3S — CID 90395144

IUPAC4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1
InChIInChI=1S/C28H26N6O3S/c29-38(36,37)23-13-11-20(12-14-23)15-17-30-28(35)27-32-26(31-19-21-7-3-1-4-8-21)25-24(16-18-34(25)33-27)22-9-5-2-6-10-22/h1-14,16,18H,15,17,19H2,(H,30,35)(H2,29,36,37)(H,31,32,33)
InChIKeyCYMLLNXJQDIGMT-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.63
Rot. Bonds9

About 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide

4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide (PubChem CID 90395144) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
PubChem CID90395144
Molecular FormulaC28H26N6O3S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Name4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1
InChIInChI=1S/C28H26N6O3S/c29-38(36,37)23-13-11-20(12-14-23)15-17-30-28(35)27-32-26(31-19-21-7-3-1-4-8-21)25-24(16-18-34(25)33-27)22-9-5-2-6-10-22/h1-14,16,18H,15,17,19H2,(H,30,35)(H2,29,36,37)(H,31,32,33)
InChIKeyCYMLLNXJQDIGMT-UHFFFAOYSA-N
XLogP3.63
TPSA131.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide with MolForge

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Related Compounds

[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 42981397
4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid
CID 90395143
1,3-dimethyl-6-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46697755
2-(pyridin-4-ylmethylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 10136336
2-oxo-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrimidine-6-carboxamide
CID 110332104
3-amino-6-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 21232420
1-benzyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrole-2-carboxamide
CID 52563431
N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
CID 78321471
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
CID 90424814
2-hydroxy-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135681058
1-benzyl-3-(4-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-4-carboxamide
CID 43016615
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 2566678

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide?
The IUPAC name of 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide (CID 90395144) is 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide.
What is the SMILES notation for 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide?
The canonical SMILES for 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1.
What is the InChIKey of 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide?
The InChIKey is CYMLLNXJQDIGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c29-38(36,37)23-13-11-20(12-14-23)15-17-30-28(35)27-32-26(31-19-21-7-3-1-4-8-21)25-24(16-18-34(25)33-27)22-9-5-2-6-10-22/h1-14,16,18H,15,17,19H2,(H,30,35)(H2,29,36,37)(H,31,32,33).
What are the key properties of 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide?
4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide is sourced from PubChem (CID 90395144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).