(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide

C20H23NO4S — CID 75363845

IUPAC(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NC(C)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H23NO4S/c1-15-4-6-17(7-5-15)10-13-26(22,23)21-16(2)18-8-9-19-20(14-18)25-12-3-11-24-19/h4-10,13-14,16,21H,3,11-12H2,1-2H3/b13-10+
InChIKeyXMBNJHFMCUPALX-JLHYYAGUSA-N
MW373.47 g/mol
LogP3.81
Rot. Bonds5

About (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide

(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide (PubChem CID 75363845) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
PubChem CID75363845
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NC(C)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H23NO4S/c1-15-4-6-17(7-5-15)10-13-26(22,23)21-16(2)18-8-9-19-20(14-18)25-12-3-11-24-19/h4-10,13-14,16,21H,3,11-12H2,1-2H3/b13-10+
InChIKeyXMBNJHFMCUPALX-JLHYYAGUSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide with MolForge

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Related Compounds

6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55360681
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 133230316
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide
CID 1484581
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 55594839
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
CID 43725974
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide (CID 75363845) is (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)NC(C)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
The InChIKey is XMBNJHFMCUPALX-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-4-6-17(7-5-15)10-13-26(22,23)21-16(2)18-8-9-19-20(14-18)25-12-3-11-24-19/h4-10,13-14,16,21H,3,11-12H2,1-2H3/b13-10+.
What are the key properties of (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
(E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide has a molecular weight of 373.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide is sourced from PubChem (CID 75363845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).