N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide

C26H31ClN4O3S — CID 142834066

IUPACN-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide
SMILESCCCCN(C(CC)C1=Nn2cccc2C(O)N1Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN4O3S/c1-3-5-18-31(35(33,34)22-15-13-21(27)14-16-22)23(4-2)25-28-30-17-9-12-24(30)26(32)29(25)19-20-10-7-6-8-11-20/h6-17,23,26,32H,3-5,18-19H2,1-2H3
InChIKeyCSMBAXNTTRLQKW-UHFFFAOYSA-N
MW515.08 g/mol
LogP5.08
Rot. Bonds10

About N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide

N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide (PubChem CID 142834066) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide
PubChem CID142834066
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC NameN-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide
SMILESCCCCN(C(CC)C1=Nn2cccc2C(O)N1Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN4O3S/c1-3-5-18-31(35(33,34)22-15-13-21(27)14-16-22)23(4-2)25-28-30-17-9-12-24(30)26(32)29(25)19-20-10-7-6-8-11-20/h6-17,23,26,32H,3-5,18-19H2,1-2H3
InChIKeyCSMBAXNTTRLQKW-UHFFFAOYSA-N
XLogP5.08
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide (CID 142834066) is N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide is CCCCN(C(CC)C1=Nn2cccc2C(O)N1Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide?
The InChIKey is CSMBAXNTTRLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-3-5-18-31(35(33,34)22-15-13-21(27)14-16-22)23(4-2)25-28-30-17-9-12-24(30)26(32)29(25)19-20-10-7-6-8-11-20/h6-17,23,26,32H,3-5,18-19H2,1-2H3.
What are the key properties of N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide?
N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide has a molecular weight of 515.08 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4-hydroxy-4H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-butyl-4-chlorobenzenesulfonamide is sourced from PubChem (CID 142834066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).