(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C18H19N3O5S — CID 46635557

IUPAC(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-13(14-7-10-16(11-8-14)27(19,25)26)20(2)18(22)12-9-15-5-3-4-6-17(15)21(23)24/h3-13H,1-2H3,(H2,19,25,26)/b12-9+
InChIKeyIUJUFARRCAOHKC-FMIVXFBMSA-N
MW389.43 g/mol
LogP2.47
Rot. Bonds6

About (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 46635557) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID46635557
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-13(14-7-10-16(11-8-14)27(19,25)26)20(2)18(22)12-9-15-5-3-4-6-17(15)21(23)24/h3-13H,1-2H3,(H2,19,25,26)/b12-9+
InChIKeyIUJUFARRCAOHKC-FMIVXFBMSA-N
XLogP2.47
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.47
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)-N-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 17480995
(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 24560290
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 46635360
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
(E)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 55502649
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696
2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76949962
3-amino-N,2-dimethyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 119689419
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(2E,4E)-N-methyl-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]hexa-2,4-dienamide
CID 95333326

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 46635557) is (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is IUJUFARRCAOHKC-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13(14-7-10-16(11-8-14)27(19,25)26)20(2)18(22)12-9-15-5-3-4-6-17(15)21(23)24/h3-13H,1-2H3,(H2,19,25,26)/b12-9+.
What are the key properties of (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 389.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(2-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 46635557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).