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

C18H19NO4S — CID 110712195

IUPACN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
SMILESO=S(=O)(NCC/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H19NO4S/c20-24(21,16-7-2-1-3-8-16)19-11-5-4-6-15-9-10-17-18(14-15)23-13-12-22-17/h1-4,6-10,14,19H,5,11-13H2/b6-4+
InChIKeyPEVSNIFXDDHRCL-GQCTYLIASA-N
MW345.42 g/mol
LogP2.84
Rot. Bonds6

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

N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide (PubChem CID 110712195) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
PubChem CID110712195
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide
SMILESO=S(=O)(NCC/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H19NO4S/c20-24(21,16-7-2-1-3-8-16)19-11-5-4-6-15-9-10-17-18(14-15)23-13-12-22-17/h1-4,6-10,14,19H,5,11-13H2/b6-4+
InChIKeyPEVSNIFXDDHRCL-GQCTYLIASA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.84
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]propane-1-sulfonamide
CID 110712192
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
CID 110712178
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 110789876
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]-3-methylbutanamide
CID 110712161
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-3,4-difluorobenzamide
CID 110712183
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide?
The IUPAC name of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide (CID 110712195) is N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide.
What is the SMILES notation for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide?
The canonical SMILES for N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide is O=S(=O)(NCC/C=C/c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide?
The InChIKey is PEVSNIFXDDHRCL-GQCTYLIASA-N. The full InChI is InChI=1S/C18H19NO4S/c20-24(21,16-7-2-1-3-8-16)19-11-5-4-6-15-9-10-17-18(14-15)23-13-12-22-17/h1-4,6-10,14,19H,5,11-13H2/b6-4+.
What are the key properties of N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide?
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]benzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 2.84, 6 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]benzenesulfonamide is sourced from PubChem (CID 110712195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).