3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide

C20H23N3O5S — CID 78783898

IUPAC3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C20H23N3O5S/c1-4-22(5-2)29(27,28)18-11-7-16(8-12-18)9-13-20(24)21-19-14-17(23(25)26)10-6-15(19)3/h6-14H,4-5H2,1-3H3,(H,21,24)
InChIKeyLMPDYDPTUOMUOL-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.59
Rot. Bonds8

About 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide

3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide (PubChem CID 78783898) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
PubChem CID78783898
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C20H23N3O5S/c1-4-22(5-2)29(27,28)18-11-7-16(8-12-18)9-13-20(24)21-19-14-17(23(25)26)10-6-15(19)3/h6-14H,4-5H2,1-3H3,(H,21,24)
InChIKeyLMPDYDPTUOMUOL-UHFFFAOYSA-N
XLogP3.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.59
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

N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6043889
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 84553779
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 45372368
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 46551494

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide (CID 78783898) is 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The InChIKey is LMPDYDPTUOMUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-4-22(5-2)29(27,28)18-11-7-16(8-12-18)9-13-20(24)21-19-14-17(23(25)26)10-6-15(19)3/h6-14H,4-5H2,1-3H3,(H,21,24).
What are the key properties of 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78783898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).