N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide

C21H16N2O5S — CID 12036032

IUPACN-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16N2O5S/c24-21(15-8-16-6-13-19(14-7-16)23(25)26)17-9-11-18(12-10-17)22-29(27,28)20-4-2-1-3-5-20/h1-15,22H/b15-8+
InChIKeyWRZLQCCRWDWTKM-OVCLIPMQSA-N
MW408.44 g/mol
LogP4.29
Rot. Bonds7

About N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide

N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 12036032) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID12036032
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC NameN-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16N2O5S/c24-21(15-8-16-6-13-19(14-7-16)23(25)26)17-9-11-18(12-10-17)22-29(27,28)20-4-2-1-3-5-20/h1-15,22H/b15-8+
InChIKeyWRZLQCCRWDWTKM-OVCLIPMQSA-N
XLogP4.29
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 12036032) is N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is WRZLQCCRWDWTKM-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H16N2O5S/c24-21(15-8-16-6-13-19(14-7-16)23(25)26)17-9-11-18(12-10-17)22-29(27,28)20-4-2-1-3-5-20/h1-15,22H/b15-8+.
What are the key properties of N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12036032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).