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

C21H16ClNO3S — CID 15176581

IUPACN-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16ClNO3S/c22-18-11-6-16(7-12-18)8-15-21(24)17-9-13-19(14-10-17)23-27(25,26)20-4-2-1-3-5-20/h1-15,23H/b15-8+
InChIKeyJHLBUGWXEYOOTC-OVCLIPMQSA-N
MW397.88 g/mol
LogP5.04
Rot. Bonds6

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

N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 15176581) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID15176581
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC NameN-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16ClNO3S/c22-18-11-6-16(7-12-18)8-15-21(24)17-9-13-19(14-10-17)23-27(25,26)20-4-2-1-3-5-20/h1-15,23H/b15-8+
InChIKeyJHLBUGWXEYOOTC-OVCLIPMQSA-N
XLogP5.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 15176581) is N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is JHLBUGWXEYOOTC-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-18-11-6-16(7-12-18)8-15-21(24)17-9-13-19(14-10-17)23-27(25,26)20-4-2-1-3-5-20/h1-15,23H/b15-8+.
What are the key properties of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 397.88 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 15176581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).