2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C19H19N5O3S — CID 5470028

IUPAC2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC/C=C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2
InChIInChI=1S/C19H19N5O3S/c1-2-3-10-22-17-15(12-20)16-5-4-11-24(16)18(17)19(25)23-13-6-8-14(9-7-13)28(21,26)27/h2-3,6-10H,4-5,11H2,1H3,(H,23,25)(H2,21,26,27)/b3-2+,22-10+
InChIKeyWOAQQAFZXZKOBG-KTWYXVPMSA-N
MW397.46 g/mol
LogP2.48
Rot. Bonds5

About 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 5470028) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID5470028
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC/C=C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2
InChIInChI=1S/C19H19N5O3S/c1-2-3-10-22-17-15(12-20)16-5-4-11-24(16)18(17)19(25)23-13-6-8-14(9-7-13)28(21,26)27/h2-3,6-10H,4-5,11H2,1H3,(H,23,25)(H2,21,26,27)/b3-2+,22-10+
InChIKeyWOAQQAFZXZKOBG-KTWYXVPMSA-N
XLogP2.48
TPSA130.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-ethoxy-4-oxo-N-(4-sulfamoylphenyl)-6,7,8,9-tetrahydroquinolizine-1-carboxamide
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1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
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4-acetamido-N-(4-sulfamoylphenyl)benzamide
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N-(4-bromophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 132516245
N-[4-[(Z)-3-(1-cyano-3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 97464417
methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
CID 657582
4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
(1E)-2-oxo-2-pyrrolidin-1-yl-N-(4-sulfamoylanilino)ethanimidoyl cyanide
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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 5470028) is 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C/C=C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2.
What is the InChIKey of 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is WOAQQAFZXZKOBG-KTWYXVPMSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-2-3-10-22-17-15(12-20)16-5-4-11-24(16)18(17)19(25)23-13-6-8-14(9-7-13)28(21,26)27/h2-3,6-10H,4-5,11H2,1H3,(H,23,25)(H2,21,26,27)/b3-2+,22-10+.
What are the key properties of 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 5470028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).