N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

C14H17N3O3S — CID 51072939

IUPACN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=S(=O)(NCCCn1ccnc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H17N3O3S/c18-21(19,16-5-1-7-17-8-6-15-11-17)13-2-3-14-12(10-13)4-9-20-14/h2-3,6,8,10-11,16H,1,4-5,7,9H2
InChIKeyLKVQOCADOJHWMJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.19
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 51072939) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID51072939
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESO=S(=O)(NCCCn1ccnc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H17N3O3S/c18-21(19,16-5-1-7-17-8-6-15-11-17)13-2-3-14-12(10-13)4-9-20-14/h2-3,6,8,10-11,16H,1,4-5,7,9H2
InChIKeyLKVQOCADOJHWMJ-UHFFFAOYSA-N
XLogP1.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119965027
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 121139495
1-acetyl-N-(3-imidazol-1-ylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 53278342
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
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
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]imidazole
CID 65446900
6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 28828807
N-(3-imidazol-1-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
CID 10002219
N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178731

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 51072939) is N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is O=S(=O)(NCCCn1ccnc1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is LKVQOCADOJHWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-21(19,16-5-1-7-17-8-6-15-11-17)13-2-3-14-12(10-13)4-9-20-14/h2-3,6,8,10-11,16H,1,4-5,7,9H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 307.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 51072939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).