(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C15H19NO5S — CID 75363423

IUPAC(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCCCS(=O)(=O)NC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5S/c1-2-3-10-22(18,19)16-15(17)7-5-12-4-6-13-14(11-12)21-9-8-20-13/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)/b7-5+
InChIKeyACXPOLBUCPUIFF-FNORWQNLSA-N
MW325.39 g/mol
LogP1.72
Rot. Bonds6

About (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 75363423) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID75363423
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCCCS(=O)(=O)NC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5S/c1-2-3-10-22(18,19)16-15(17)7-5-12-4-6-13-14(11-12)21-9-8-20-13/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)/b7-5+
InChIKeyACXPOLBUCPUIFF-FNORWQNLSA-N
XLogP1.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
CID 110712192
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9182397
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75363379
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1-sulfonamide
CID 47371399
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253

Frequently Asked Questions

What is the IUPAC name of (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 75363423) is (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CCCCS(=O)(=O)NC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is ACXPOLBUCPUIFF-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-2-3-10-22(18,19)16-15(17)7-5-12-4-6-13-14(11-12)21-9-8-20-13/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 325.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 75363423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).