(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C24H22N2O5S — CID 133165383

IUPAC(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H22N2O5S/c1-17(19-11-13-22(14-12-19)32(2,30)31)25-24(27)23(20-8-4-3-5-9-20)16-18-7-6-10-21(15-18)26(28)29/h3-17H,1-2H3,(H,25,27)/b23-16+
InChIKeyKUXNYIAMQDZXOO-XQNSMLJCSA-N
MW450.52 g/mol
LogP4.42
Rot. Bonds7

About (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide

(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 133165383) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID133165383
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H22N2O5S/c1-17(19-11-13-22(14-12-19)32(2,30)31)25-24(27)23(20-8-4-3-5-9-20)16-18-7-6-10-21(15-18)26(28)29/h3-17H,1-2H3,(H,25,27)/b23-16+
InChIKeyKUXNYIAMQDZXOO-XQNSMLJCSA-N
XLogP4.42
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.42
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 30394970
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 92676195
(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 99956117
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
N-(2-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1326817
(Z)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 28589955
(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 43005547
N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1302186
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 133165383) is (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is CC(NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is KUXNYIAMQDZXOO-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-17(19-11-13-22(14-12-19)32(2,30)31)25-24(27)23(20-8-4-3-5-9-20)16-18-7-6-10-21(15-18)26(28)29/h3-17H,1-2H3,(H,25,27)/b23-16+.
What are the key properties of (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 450.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 133165383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).