(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

C17H13N3O5S — CID 1070919

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H13N3O5S/c18-9-12(7-11-1-6-15-16(8-11)25-10-24-15)17(21)20-13-2-4-14(5-3-13)26(19,22)23/h1-8H,10H2,(H,20,21)(H2,19,22,23)/b12-7+
InChIKeyVIYDJORIKGLHBK-KPKJPENVSA-N
MW371.37 g/mol
LogP1.61
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 1070919) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID1070919
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H13N3O5S/c18-9-12(7-11-1-6-15-16(8-11)25-10-24-15)17(21)20-13-2-4-14(5-3-13)26(19,22)23/h1-8H,10H2,(H,20,21)(H2,19,22,23)/b12-7+
InChIKeyVIYDJORIKGLHBK-KPKJPENVSA-N
XLogP1.61
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
(2E)-2-cyano-3-(2-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070922
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8281641
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8866559
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371280
N-[5-(aminosulfonyl)-2-methylphenyl]-3-(1,3-benzodioxol-5-yl)acrylamide
CID 5737082
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 742820
(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 742826
2-Methoxy-5-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-(acetylamino)benzenesulfonate
CID 2163119
N-{4-[(1,3-benzodioxol-5-ylmethyl)sulfamoyl]phenyl}acetamide
CID 733023
1-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-piperidine-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 656345
(E)-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 922062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide (CID 1070919) is (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is VIYDJORIKGLHBK-KPKJPENVSA-N. The full InChI is InChI=1S/C17H13N3O5S/c18-9-12(7-11-1-6-15-16(8-11)25-10-24-15)17(21)20-13-2-4-14(5-3-13)26(19,22)23/h1-8H,10H2,(H,20,21)(H2,19,22,23)/b12-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 371.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 1070919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).