(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C20H21N3O5S — CID 52662791

IUPAC(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O5S/c24-20(12-11-16-7-6-8-17(15-16)23(25)26)21-18-9-2-3-10-19(18)29(27,28)22-13-4-1-5-14-22/h2-3,6-12,15H,1,4-5,13-14H2,(H,21,24)/b12-11+
InChIKeyILEVGQGZJKUSGO-VAWYXSNFSA-N
MW415.47 g/mol
LogP3.42
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 52662791) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID52662791
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O5S/c24-20(12-11-16-7-6-8-17(15-16)23(25)26)21-18-9-2-3-10-19(18)29(27,28)22-13-4-1-5-14-22/h2-3,6-12,15H,1,4-5,13-14H2,(H,21,24)/b12-11+
InChIKeyILEVGQGZJKUSGO-VAWYXSNFSA-N
XLogP3.42
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.42
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-piperidin-1-ylsulfonylprop-2-enamide
CID 60562890
(E)-N-[2-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6218817
(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6217657
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17092296
4-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549411
(2E,4E)-N-(2-piperidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 60549459
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
(E)-3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 60549387
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017
3-(3-nitrophenyl)-N-(5-piperidin-1-yl-2-pyridinyl)prop-2-enamide
CID 76869597

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 52662791) is (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is ILEVGQGZJKUSGO-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-20(12-11-16-7-6-8-17(15-16)23(25)26)21-18-9-2-3-10-19(18)29(27,28)22-13-4-1-5-14-22/h2-3,6-12,15H,1,4-5,13-14H2,(H,21,24)/b12-11+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 415.47 g/mol, XLogP of 3.42, 6 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-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 52662791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).