(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide

C14H17N3O5S — CID 60562890

IUPAC(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H17N3O5S/c18-14(15-23(21,22)16-9-2-1-3-10-16)8-7-12-5-4-6-13(11-12)17(19)20/h4-8,11H,1-3,9-10H2,(H,15,18)/b8-7+
InChIKeyWWZNIEKNJORPQB-BQYQJAHWSA-N
MW339.37 g/mol
LogP1.45
Rot. Bonds5

About (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide

(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide (PubChem CID 60562890) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide
PubChem CID60562890
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C14H17N3O5S/c18-14(15-23(21,22)16-9-2-1-3-10-16)8-7-12-5-4-6-13(11-12)17(19)20/h4-8,11H,1-3,9-10H2,(H,15,18)/b8-7+
InChIKeyWWZNIEKNJORPQB-BQYQJAHWSA-N
XLogP1.45
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
CID 54475869
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176422
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55835014
3-(3-nitrophenyl)-N-(5-piperidin-1-yl-2-pyridinyl)prop-2-enamide
CID 76869597
(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6217657
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 55462346
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide (CID 60562890) is (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NS(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide?
The InChIKey is WWZNIEKNJORPQB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17N3O5S/c18-14(15-23(21,22)16-9-2-1-3-10-16)8-7-12-5-4-6-13(11-12)17(19)20/h4-8,11H,1-3,9-10H2,(H,15,18)/b8-7+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide?
(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide has a molecular weight of 339.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide is sourced from PubChem (CID 60562890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).