N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide

C16H15NO4S — CID 130203641

IUPACN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO4S/c1-22(18,19)17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)21-11-20-15/h2-10,17H,11H2,1H3/b3-2+
InChIKeyVCHMWBBLYSHIKA-NSCUHMNNSA-N
MW317.37 g/mol
LogP2.96
Rot. Bonds4

About N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide (PubChem CID 130203641) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide
PubChem CID130203641
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC NameN-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO4S/c1-22(18,19)17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)21-11-20-15/h2-10,17H,11H2,1H3/b3-2+
InChIKeyVCHMWBBLYSHIKA-NSCUHMNNSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide (CID 130203641) is N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide?
The InChIKey is VCHMWBBLYSHIKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-22(18,19)17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)21-11-20-15/h2-10,17H,11H2,1H3/b3-2+.
What are the key properties of N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 130203641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).