2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate

C23H22BrNO4S — CID 23344391

IUPAC2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cccc(-c2cccc(Br)c2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C23H22BrNO4S/c1-30(27,28)29-14-13-18-9-6-12-21(19-10-5-11-20(24)15-19)22(18)23(26)25-16-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,25,26)
InChIKeyWRPZUMINPLRLBU-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.56
Rot. Bonds8

About 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate

2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate (PubChem CID 23344391) has the molecular formula C23H22BrNO4S and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate
PubChem CID23344391
Molecular FormulaC23H22BrNO4S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC Name2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1cccc(-c2cccc(Br)c2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C23H22BrNO4S/c1-30(27,28)29-14-13-18-9-6-12-21(19-10-5-11-20(24)15-19)22(18)23(26)25-16-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,25,26)
InChIKeyWRPZUMINPLRLBU-UHFFFAOYSA-N
XLogP4.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate (CID 23344391) is 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1cccc(-c2cccc(Br)c2)c1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate?
The InChIKey is WRPZUMINPLRLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4S/c1-30(27,28)29-14-13-18-9-6-12-21(19-10-5-11-20(24)15-19)22(18)23(26)25-16-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,25,26).
What are the key properties of 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate?
2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate has a molecular weight of 488.40 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylcarbamoyl)-3-(3-bromophenyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 23344391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).