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

C37H32N2O6S — CID 160797681

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide
SMILESNc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.O=S(=O)(Cc1ccccc1)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H19NO4S.C15H13NO2/c24-28(25,15-19-4-2-1-3-5-19)23-20-11-8-17(9-12-20)6-7-18-10-13-21-22(14-18)27-16-26-21;16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14/h1-14,23H,15-16H2;1-9H,10,16H2/b7-6+;2-1+
InChIKeySCQPTFSVYADUPK-XWHJEWPLSA-N
MW632.74 g/mol
LogP7.70
Rot. Bonds8

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

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 160797681) has the molecular formula C37H32N2O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide
PubChem CID160797681
Molecular FormulaC37H32N2O6S
Molecular Weight632.74 g/mol
Exact Mass632.20
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide
SMILESNc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.O=S(=O)(Cc1ccccc1)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H19NO4S.C15H13NO2/c24-28(25,15-19-4-2-1-3-5-19)23-20-11-8-17(9-12-20)6-7-18-10-13-21-22(14-18)27-16-26-21;16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14/h1-14,23H,15-16H2;1-9H,10,16H2/b7-6+;2-1+
InChIKeySCQPTFSVYADUPK-XWHJEWPLSA-N
XLogP7.70
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of 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) is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide is Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.O=S(=O)(Cc1ccccc1)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is SCQPTFSVYADUPK-XWHJEWPLSA-N. The full InChI is InChI=1S/C22H19NO4S.C15H13NO2/c24-28(25,15-19-4-2-1-3-5-19)23-20-11-8-17(9-12-20)6-7-18-10-13-21-22(14-18)27-16-26-21;16-13-6-3-11(4-7-13)1-2-12-5-8-14-15(9-12)18-10-17-14/h1-14,23H,15-16H2;1-9H,10,16H2/b7-6+;2-1+.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide?
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 632.74 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]aniline;N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 160797681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).