N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide

C23H23BrN2O4S — CID 154718753

IUPACN-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/OC(CNS(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-17-3-13-22(14-4-17)31(27,28)26-16-23(19-7-9-20(24)10-8-19)30-25-15-18-5-11-21(29-2)12-6-18/h3-15,23,26H,16H2,1-2H3/b25-15+
InChIKeyKDUZXHTXOWMLAO-MFKUBSTISA-N
MW503.42 g/mol
LogP4.84
Rot. Bonds9

About N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide

N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide (PubChem CID 154718753) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
PubChem CID154718753
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC NameN-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/OC(CNS(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-17-3-13-22(14-4-17)31(27,28)26-16-23(19-7-9-20(24)10-8-19)30-25-15-18-5-11-21(29-2)12-6-18/h3-15,23,26H,16H2,1-2H3/b25-15+
InChIKeyKDUZXHTXOWMLAO-MFKUBSTISA-N
XLogP4.84
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide (CID 154718753) is N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide is COc1ccc(/C=N/OC(CNS(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
The InChIKey is KDUZXHTXOWMLAO-MFKUBSTISA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-17-3-13-22(14-4-17)31(27,28)26-16-23(19-7-9-20(24)10-8-19)30-25-15-18-5-11-21(29-2)12-6-18/h3-15,23,26H,16H2,1-2H3/b25-15+.
What are the key properties of N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide has a molecular weight of 503.42 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154718753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).