(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide

C17H16ClNO4S — CID 17419276

IUPAC(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H16ClNO4S/c18-14-11-16-17(23-9-4-8-22-16)12-15(14)19-24(20,21)10-7-13-5-2-1-3-6-13/h1-3,5-7,10-12,19H,4,8-9H2/b10-7+
InChIKeyVFZMILYFSYUVNY-JXMROGBWSA-N
MW365.84 g/mol
LogP3.91
Rot. Bonds4

About (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide

(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide (PubChem CID 17419276) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide
PubChem CID17419276
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C17H16ClNO4S/c18-14-11-16-17(23-9-4-8-22-16)12-15(14)19-24(20,21)10-7-13-5-2-1-3-6-13/h1-3,5-7,10-12,19H,4,8-9H2/b10-7+
InChIKeyVFZMILYFSYUVNY-JXMROGBWSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide (CID 17419276) is (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide?
The InChIKey is VFZMILYFSYUVNY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c18-14-11-16-17(23-9-4-8-22-16)12-15(14)19-24(20,21)10-7-13-5-2-1-3-6-13/h1-3,5-7,10-12,19H,4,8-9H2/b10-7+.
What are the key properties of (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide?
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide has a molecular weight of 365.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethenesulfonamide is sourced from PubChem (CID 17419276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).