5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole

C17H18N2O4S — CID 146600036

IUPAC5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
SMILESCN(C)S(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O4S/c1-19(2)24(20,21)18-15-8-5-13(6-9-15)3-4-14-7-10-16-17(11-14)23-12-22-16/h3-11,18H,12H2,1-2H3/b4-3+
InChIKeyNKPAFCSFTPXYSN-ONEGZZNKSA-N
MW346.41 g/mol
LogP2.80
Rot. Bonds5

About 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole

5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole (PubChem CID 146600036) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
PubChem CID146600036
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
SMILESCN(C)S(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O4S/c1-19(2)24(20,21)18-15-8-5-13(6-9-15)3-4-14-7-10-16-17(11-14)23-12-22-16/h3-11,18H,12H2,1-2H3/b4-3+
InChIKeyNKPAFCSFTPXYSN-ONEGZZNKSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide
CID 160797681
7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
CID 110776719
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
2-(1,3-benzodioxol-5-ylmethylamino)-5-(dimethylsulfamoylamino)pyridine
CID 113012557
(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole (CID 146600036) is 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole is CN(C)S(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole?
The InChIKey is NKPAFCSFTPXYSN-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-19(2)24(20,21)18-15-8-5-13(6-9-15)3-4-14-7-10-16-17(11-14)23-12-22-16/h3-11,18H,12H2,1-2H3/b4-3+.
What are the key properties of 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole?
5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole has a molecular weight of 346.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 146600036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).