4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C23H19FN2O6S — CID 3894396

IUPAC4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19FN2O6S/c1-25(2)33(30,31)20-11-5-17(6-12-20)22(27)13-3-16-4-14-23(21(15-16)26(28)29)32-19-9-7-18(24)8-10-19/h3-15H,1-2H3
InChIKeyFMFNHRKVYZTNOH-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.67
Rot. Bonds8

About 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3894396) has the molecular formula C23H19FN2O6S and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID3894396
Molecular FormulaC23H19FN2O6S
Molecular Weight470.48 g/mol
Exact Mass470.09
IUPAC Name4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19FN2O6S/c1-25(2)33(30,31)20-11-5-17(6-12-20)22(27)13-3-16-4-14-23(21(15-16)26(28)29)32-19-9-7-18(24)8-10-19/h3-15H,1-2H3
InChIKeyFMFNHRKVYZTNOH-UHFFFAOYSA-N
XLogP4.67
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 3894396) is 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)C=Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FMFNHRKVYZTNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O6S/c1-25(2)33(30,31)20-11-5-17(6-12-20)22(27)13-3-16-4-14-23(21(15-16)26(28)29)32-19-9-7-18(24)8-10-19/h3-15H,1-2H3.
What are the key properties of 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 470.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3894396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).