4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C16H14N2O5S — CID 5345483

IUPAC4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5S/c17-24(20,21)13-4-2-12(3-5-13)18-8-7-14(19)11-1-6-15-16(9-11)23-10-22-15/h1-9,18H,10H2,(H2,17,20,21)/b8-7-
InChIKeyDILBMKTUHQVRBL-FPLPWBNLSA-N
MW346.36 g/mol
LogP1.87
Rot. Bonds5

About 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 5345483) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID5345483
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5S/c17-24(20,21)13-4-2-12(3-5-13)18-8-7-14(19)11-1-6-15-16(9-11)23-10-22-15/h1-9,18H,10H2,(H2,17,20,21)/b8-7-
InChIKeyDILBMKTUHQVRBL-FPLPWBNLSA-N
XLogP1.87
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
CID 2878787
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 1224198
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 5345483) is 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is DILBMKTUHQVRBL-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H14N2O5S/c17-24(20,21)13-4-2-12(3-5-13)18-8-7-14(19)11-1-6-15-16(9-11)23-10-22-15/h1-9,18H,10H2,(H2,17,20,21)/b8-7-.
What are the key properties of 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 346.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 5345483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).