4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide

C21H23N3O4S — CID 171389298

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCc2ncc[nH]2)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N3O4S/c1-15-13-17(29(25,26)24-8-2-3-21-22-9-10-23-21)5-6-18(15)16-4-7-19-20(14-16)28-12-11-27-19/h4-7,9-10,13-14,24H,2-3,8,11-12H2,1H3,(H,22,23)
InChIKeyUYDCKZDBILVZDH-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.07
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide (PubChem CID 171389298) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide
PubChem CID171389298
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCc2ncc[nH]2)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23N3O4S/c1-15-13-17(29(25,26)24-8-2-3-21-22-9-10-23-21)5-6-18(15)16-4-7-19-20(14-16)28-12-11-27-19/h4-7,9-10,13-14,24H,2-3,8,11-12H2,1H3,(H,22,23)
InChIKeyUYDCKZDBILVZDH-UHFFFAOYSA-N
XLogP3.07
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide
CID 106606470
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)propyl]-1H-pyrrole-3-sulfonamide
CID 106081668
N-[3-(dimethylamino)propyl]-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 170502375
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
N-[2-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 49460186
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91907142
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide (CID 171389298) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCc2ncc[nH]2)ccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide?
The InChIKey is UYDCKZDBILVZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-13-17(29(25,26)24-8-2-3-21-22-9-10-23-21)5-6-18(15)16-4-7-19-20(14-16)28-12-11-27-19/h4-7,9-10,13-14,24H,2-3,8,11-12H2,1H3,(H,22,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 171389298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).