(E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide

C17H16FN3O6S — CID 9208056

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
SMILESCOc1ccc(/C=C/C(=O)NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H16FN3O6S/c1-11-3-6-13(10-15(11)21(23)24)28(25,26)20-19-17(22)8-5-12-4-7-16(27-2)14(18)9-12/h3-10,20H,1-2H3,(H,19,22)/b8-5+
InChIKeySRMWXFKZKRNUIP-VMPITWQZSA-N
MW409.40 g/mol
LogP2.07
Rot. Bonds7

About (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide

(E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide (PubChem CID 9208056) has the molecular formula C17H16FN3O6S and a molecular weight of 409.40 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
PubChem CID9208056
Molecular FormulaC17H16FN3O6S
Molecular Weight409.40 g/mol
Exact Mass409.07
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
SMILESCOc1ccc(/C=C/C(=O)NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H16FN3O6S/c1-11-3-6-13(10-15(11)21(23)24)28(25,26)20-19-17(22)8-5-12-4-7-16(27-2)14(18)9-12/h3-10,20H,1-2H3,(H,19,22)/b8-5+
InChIKeySRMWXFKZKRNUIP-VMPITWQZSA-N
XLogP2.07
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
CID 9164920
(E)-3-(2-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
CID 9164918
(E)-3-(4-ethoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
CID 9164878
(E)-N'-(4-ethoxyphenyl)sulfonyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enehydrazide
CID 9270537
3,4,5-trimethoxy-N'-(4-methyl-3-nitrophenyl)sulfonylbenzohydrazide
CID 26680885
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
(E)-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55705863
N'-[4-(4-methyl-3-nitrophenyl)phenyl]sulfonylacetohydrazide
CID 110454037
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide (CID 9208056) is (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide is COc1ccc(/C=C/C(=O)NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide?
The InChIKey is SRMWXFKZKRNUIP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16FN3O6S/c1-11-3-6-13(10-15(11)21(23)24)28(25,26)20-19-17(22)8-5-12-4-7-16(27-2)14(18)9-12/h3-10,20H,1-2H3,(H,19,22)/b8-5+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide has a molecular weight of 409.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide is sourced from PubChem (CID 9208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).