N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide

C15H21NO4S — CID 110712192

IUPACN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4S/c1-2-11-21(17,18)16-8-4-3-5-13-6-7-14-15(12-13)20-10-9-19-14/h3,5-7,12,16H,2,4,8-11H2,1H3/b5-3+
InChIKeyNPJMAVCQRZVYGV-HWKANZROSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds7

About N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide (PubChem CID 110712192) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
PubChem CID110712192
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4S/c1-2-11-21(17,18)16-8-4-3-5-13-6-7-14-15(12-13)20-10-9-19-14/h3,5-7,12,16H,2,4,8-11H2,1H3/b5-3+
InChIKeyNPJMAVCQRZVYGV-HWKANZROSA-N
XLogP2.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
CID 110712195
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3-methylbutanamide
CID 110712161
(E)-N-butylsulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 75363423
7-pent-1-enyl-1,5-benzodioxepin-3-one
CID 75295641
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
CID 110712178
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
CID 110712183
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1-sulfonamide
CID 47371399
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide?
The IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide (CID 110712192) is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide?
The canonical SMILES for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide?
The InChIKey is NPJMAVCQRZVYGV-HWKANZROSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-11-21(17,18)16-8-4-3-5-13-6-7-14-15(12-13)20-10-9-19-14/h3,5-7,12,16H,2,4,8-11H2,1H3/b5-3+.
What are the key properties of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide?
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide has a molecular weight of 311.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]propane-1-sulfonamide is sourced from PubChem (CID 110712192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).