[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate

C18H14BrNO4S2 — CID 32940714

IUPAC[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C18H14BrNO4S2/c19-16-9-10-17(25-16)26(22,23)24-15-8-4-7-14(11-15)18(21)20-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,20,21)
InChIKeyUWXJYMSXDKFNMX-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.21
Rot. Bonds6

About [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate

[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate (PubChem CID 32940714) has the molecular formula C18H14BrNO4S2 and a molecular weight of 452.35 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
PubChem CID32940714
Molecular FormulaC18H14BrNO4S2
Molecular Weight452.35 g/mol
Exact Mass450.95
IUPAC Name[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C18H14BrNO4S2/c19-16-9-10-17(25-16)26(22,23)24-15-8-4-7-14(11-15)18(21)20-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,20,21)
InChIKeyUWXJYMSXDKFNMX-UHFFFAOYSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
CID 71905444
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
CID 55342775
[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 55559997
[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
CID 8879154
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
3-[[(3-phenoxybenzoyl)amino]methyl]benzamide
CID 32636499
N-[(5-bromothiophen-2-yl)methyl]-3-(chloromethyl)benzamide
CID 54900304
(4-acetylphenyl) 5-bromothiophene-2-sulfonate
CID 26946052
(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate
CID 26945610

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate (CID 32940714) is [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate is O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2ccc(Br)s2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate?
The InChIKey is UWXJYMSXDKFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4S2/c19-16-9-10-17(25-16)26(22,23)24-15-8-4-7-14(11-15)18(21)20-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,20,21).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate?
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate has a molecular weight of 452.35 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate is sourced from PubChem (CID 32940714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).