[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate

C20H16BrNO4S — CID 31391053

IUPAC[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
SMILESO=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrNO4S/c21-17-11-5-7-13-19(17)27(24,25)26-18-12-6-4-10-16(18)20(23)22-14-15-8-2-1-3-9-15/h1-13H,14H2,(H,22,23)
InChIKeyLMRPHWTYNSRFCJ-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.15
Rot. Bonds6

About [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate

[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate (PubChem CID 31391053) has the molecular formula C20H16BrNO4S and a molecular weight of 446.32 g/mol. Its IUPAC name is [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
PubChem CID31391053
Molecular FormulaC20H16BrNO4S
Molecular Weight446.32 g/mol
Exact Mass445.00
IUPAC Name[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
SMILESO=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrNO4S/c21-17-11-5-7-13-19(17)27(24,25)26-18-12-6-4-10-16(18)20(23)22-14-15-8-2-1-3-9-15/h1-13H,14H2,(H,22,23)
InChIKeyLMRPHWTYNSRFCJ-UHFFFAOYSA-N
XLogP4.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.15
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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Related Compounds

[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
CID 32939786
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
N-benzyl-2-(difluoromethoxy)benzamide
CID 40548463
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
2-bromo-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1150876
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzamide
CID 101429178
2-[(2-bromophenyl)methoxy]-N-[(4-fluorophenyl)methyl]benzamide
CID 7935492
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
2-methoxy-N-[[4-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155516846

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate?
The IUPAC name of [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate (CID 31391053) is [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate.
What is the SMILES notation for [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate?
The canonical SMILES for [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate is O=C(NCc1ccccc1)c1ccccc1OS(=O)(=O)c1ccccc1Br.
What is the InChIKey of [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate?
The InChIKey is LMRPHWTYNSRFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4S/c21-17-11-5-7-13-19(17)27(24,25)26-18-12-6-4-10-16(18)20(23)22-14-15-8-2-1-3-9-15/h1-13H,14H2,(H,22,23).
What are the key properties of [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate?
[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate has a molecular weight of 446.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate is sourced from PubChem (CID 31391053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).