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

C19H21N3O5S — CID 78905754

IUPACN-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCS(=O)(=O)Nc1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H21N3O5S/c1-3-13-28(26,27)21-18-6-4-5-17(14(18)2)20-19(23)12-9-15-7-10-16(11-8-15)22(24)25/h4-12,21H,3,13H2,1-2H3,(H,20,23)
InChIKeyRTOTWHSKQDPYEB-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.71
Rot. Bonds8

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

N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 78905754) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID78905754
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCS(=O)(=O)Nc1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H21N3O5S/c1-3-13-28(26,27)21-18-6-4-5-17(14(18)2)20-19(23)12-9-15-7-10-16(11-8-15)22(24)25/h4-12,21H,3,13H2,1-2H3,(H,20,23)
InChIKeyRTOTWHSKQDPYEB-UHFFFAOYSA-N
XLogP3.71
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-N-[2-methyl-3-(propylsulfonylamino)phenyl]prop-2-enamide
CID 47078775
N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 76870802
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031
(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 25348431
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-3-(4-methylphenyl)-N-[2-methyl-3-(propanoylamino)phenyl]prop-2-enamide
CID 34170138

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 78905754) is N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide is CCCS(=O)(=O)Nc1cccc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is RTOTWHSKQDPYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-13-28(26,27)21-18-6-4-5-17(14(18)2)20-19(23)12-9-15-7-10-16(11-8-15)22(24)25/h4-12,21H,3,13H2,1-2H3,(H,20,23).
What are the key properties of N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 403.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78905754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).