(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide

C23H19N3O6S — CID 6215450

IUPAC(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H19N3O6S/c27-22(24-25-23(28)18-8-11-20-21(14-18)32-15-31-20)17-6-9-19(10-7-17)26-33(29,30)13-12-16-4-2-1-3-5-16/h1-14,26H,15H2,(H,24,27)(H,25,28)/b13-12+
InChIKeySNDHFNKIJHKTIS-OUKQBFOZSA-N
MW465.49 g/mol
LogP2.90
Rot. Bonds6

About (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide

(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide (PubChem CID 6215450) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
PubChem CID6215450
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H19N3O6S/c27-22(24-25-23(28)18-8-11-20-21(14-18)32-15-31-20)17-6-9-19(10-7-17)26-33(29,30)13-12-16-4-2-1-3-5-16/h1-14,26H,15H2,(H,24,27)(H,25,28)/b13-12+
InChIKeySNDHFNKIJHKTIS-OUKQBFOZSA-N
XLogP2.90
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
CID 4790236
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
CID 4840837
1-phenyl-3-[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea
CID 24644076
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
(E)-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 55350825
4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 9315088
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
N-methoxy-N-methyl-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 24542624
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide (CID 6215450) is (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide is O=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide?
The InChIKey is SNDHFNKIJHKTIS-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H19N3O6S/c27-22(24-25-23(28)18-8-11-20-21(14-18)32-15-31-20)17-6-9-19(10-7-17)26-33(29,30)13-12-16-4-2-1-3-5-16/h1-14,26H,15H2,(H,24,27)(H,25,28)/b13-12+.
What are the key properties of (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide?
(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide has a molecular weight of 465.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 6215450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).