(4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C20H22N2O6S — CID 2350783

IUPAC(4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-21(4-2)29(26,27)19-12-7-16(8-13-19)9-14-20(23)28-15-17-5-10-18(11-6-17)22(24)25/h5-14H,3-4,15H2,1-2H3/b14-9+
InChIKeySWVJUDDVECATHP-NTEUORMPSA-N
MW418.47 g/mol
LogP3.38
Rot. Bonds9

About (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2350783) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2350783
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-3-21(4-2)29(26,27)19-12-7-16(8-13-19)9-14-20(23)28-15-17-5-10-18(11-6-17)22(24)25/h5-14H,3-4,15H2,1-2H3/b14-9+
InChIKeySWVJUDDVECATHP-NTEUORMPSA-N
XLogP3.38
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.38
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-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2350783) is (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is SWVJUDDVECATHP-NTEUORMPSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-21(4-2)29(26,27)19-12-7-16(8-13-19)9-14-20(23)28-15-17-5-10-18(11-6-17)22(24)25/h5-14H,3-4,15H2,1-2H3/b14-9+.
What are the key properties of (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2350783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).