(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C18H14N4O6S — CID 41028248

IUPAC(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H14N4O6S/c1-29(26,27)15-4-2-3-13(11-15)17-20-21-18(28-17)19-16(23)10-7-12-5-8-14(9-6-12)22(24)25/h2-11H,1H3,(H,19,21,23)/b10-7-
InChIKeyVWZRJVWWKLCBKZ-YFHOEESVSA-N
MW414.40 g/mol
LogP2.70
Rot. Bonds6

About (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 41028248) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID41028248
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H14N4O6S/c1-29(26,27)15-4-2-3-13(11-15)17-20-21-18(28-17)19-16(23)10-7-12-5-8-14(9-6-12)22(24)25/h2-11H,1H3,(H,19,21,23)/b10-7-
InChIKeyVWZRJVWWKLCBKZ-YFHOEESVSA-N
XLogP2.70
TPSA145.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
3-(4-nitrophenyl)-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 3368130
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4122221
(E)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 7578317
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74753355
3-(4-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 5244031
(E)-3-(4-nitrophenyl)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 2104472
(Z)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16854177
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3369019
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74910231
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 41028248) is (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is CS(=O)(=O)c1cccc(-c2nnc(NC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VWZRJVWWKLCBKZ-YFHOEESVSA-N. The full InChI is InChI=1S/C18H14N4O6S/c1-29(26,27)15-4-2-3-13(11-15)17-20-21-18(28-17)19-16(23)10-7-12-5-8-14(9-6-12)22(24)25/h2-11H,1H3,(H,19,21,23)/b10-7-.
What are the key properties of (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 414.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 41028248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).