2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine

C17H16N4O5S — CID 2878787

IUPAC2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N4O5S/c18-17(19)21-27(23,24)13-4-2-12(3-5-13)20-8-7-14(22)11-1-6-15-16(9-11)26-10-25-15/h1-9,20H,10H2,(H4,18,19,21)
InChIKeyWQOUZYLGDNNEFW-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.19
Rot. Bonds6

About 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine

2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine (PubChem CID 2878787) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
PubChem CID2878787
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N4O5S/c18-17(19)21-27(23,24)13-4-2-12(3-5-13)20-8-7-14(22)11-1-6-15-16(9-11)26-10-25-15/h1-9,20H,10H2,(H4,18,19,21)
InChIKeyWQOUZYLGDNNEFW-UHFFFAOYSA-N
XLogP1.19
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
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
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-(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
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(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
N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
CID 5443230

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine (CID 2878787) is 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine?
The InChIKey is WQOUZYLGDNNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c18-17(19)21-27(23,24)13-4-2-12(3-5-13)20-8-7-14(22)11-1-6-15-16(9-11)26-10-25-15/h1-9,20H,10H2,(H4,18,19,21).
What are the key properties of 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine?
2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine has a molecular weight of 388.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine is sourced from PubChem (CID 2878787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).