(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C19H18N4O5S — CID 26902026

IUPAC(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H18N4O5S/c24-19(10-9-14-4-1-6-16(12-14)23(25)26)21-15-5-2-7-17(13-15)29(27,28)22-18-8-3-11-20-18/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,20,22)(H,21,24)/b10-9+
InChIKeyQFOAFSXSEMNRLD-MDZDMXLPSA-N
MW414.44 g/mol
LogP2.72
Rot. Bonds6

About (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 26902026) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID26902026
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C19H18N4O5S/c24-19(10-9-14-4-1-6-16(12-14)23(25)26)21-15-5-2-7-17(13-15)29(27,28)22-18-8-3-11-20-18/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,20,22)(H,21,24)/b10-9+
InChIKeyQFOAFSXSEMNRLD-MDZDMXLPSA-N
XLogP2.72
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide
CID 26846568
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
CID 33315687

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 26902026) is (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QFOAFSXSEMNRLD-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O5S/c24-19(10-9-14-4-1-6-16(12-14)23(25)26)21-15-5-2-7-17(13-15)29(27,28)22-18-8-3-11-20-18/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,20,22)(H,21,24)/b10-9+.
What are the key properties of (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 414.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26902026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).