4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide

C17H20N4O6S — CID 141382047

IUPAC4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
SMILESC=CCON(C1CN=C(C(N)=O)C(C)=C1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-4-9-27-21(14-10-19-16(17(18)22)12(3)11(14)2)28(25,26)15-8-6-5-7-13(15)20(23)24/h4-8,14H,1,9-10H2,2-3H3,(H2,18,22)
InChIKeyJVIUMLIPVIHFOT-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.35
Rot. Bonds8

About 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide

4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide (PubChem CID 141382047) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
PubChem CID141382047
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
SMILESC=CCON(C1CN=C(C(N)=O)C(C)=C1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-4-9-27-21(14-10-19-16(17(18)22)12(3)11(14)2)28(25,26)15-8-6-5-7-13(15)20(23)24/h4-8,14H,1,9-10H2,2-3H3,(H2,18,22)
InChIKeyJVIUMLIPVIHFOT-UHFFFAOYSA-N
XLogP1.35
TPSA145.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-4-carboxamide
CID 174837157
N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride
CID 162464744
tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668403
N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide
CID 141382031
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
(E)-1-(2-nitrophenyl)-N-prop-2-enoxyethanimine
CID 176908659
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide (CID 141382047) is 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide.
What is the SMILES notation for 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide is C=CCON(C1CN=C(C(N)=O)C(C)=C1C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is JVIUMLIPVIHFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-4-9-27-21(14-10-19-16(17(18)22)12(3)11(14)2)28(25,26)15-8-6-5-7-13(15)20(23)24/h4-8,14H,1,9-10H2,2-3H3,(H2,18,22).
What are the key properties of 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide?
4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 141382047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).