N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C17H22N4O4S — CID 55766382

IUPACN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=c1n(CCCNS(=O)(=O)c2ccc3c(c2)CCO3)nc2n1CCCC2
InChIInChI=1S/C17H22N4O4S/c22-17-20-9-2-1-4-16(20)19-21(17)10-3-8-18-26(23,24)14-5-6-15-13(12-14)7-11-25-15/h5-6,12,18H,1-4,7-11H2
InChIKeyAMYFEOSXIICOCM-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.68
Rot. Bonds6

About N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 55766382) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID55766382
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=c1n(CCCNS(=O)(=O)c2ccc3c(c2)CCO3)nc2n1CCCC2
InChIInChI=1S/C17H22N4O4S/c22-17-20-9-2-1-4-16(20)19-21(17)10-3-8-18-26(23,24)14-5-6-15-13(12-14)7-11-25-15/h5-6,12,18H,1-4,7-11H2
InChIKeyAMYFEOSXIICOCM-UHFFFAOYSA-N
XLogP0.68
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55859740
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 55766803
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-4-propylbenzenesulfonamide
CID 55914929
3-cyano-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzenesulfonamide
CID 55766600
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51072939
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119965027
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 121139495
N-[2-(cycloheptylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119987288
N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 71805301
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120715684
N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 94605722
2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936827

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 55766382) is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is O=c1n(CCCNS(=O)(=O)c2ccc3c(c2)CCO3)nc2n1CCCC2.
What is the InChIKey of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is AMYFEOSXIICOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-17-20-9-2-1-4-16(20)19-21(17)10-3-8-18-26(23,24)14-5-6-15-13(12-14)7-11-25-15/h5-6,12,18H,1-4,7-11H2.
What are the key properties of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 378.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 55766382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).