(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate

C11H8BrNO4S2 — CID 26945610

IUPAC(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate
SMILESNC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(15,16)17-8-3-1-7(2-4-8)11(13)14/h1-6H,(H2,13,14)
InChIKeyBRGPWQKGBMPUQO-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.38
Rot. Bonds4

About (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate

(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate (PubChem CID 26945610) has the molecular formula C11H8BrNO4S2 and a molecular weight of 362.23 g/mol. Its IUPAC name is (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate.

Molecular Properties

Compound Name(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate
PubChem CID26945610
Molecular FormulaC11H8BrNO4S2
Molecular Weight362.23 g/mol
Exact Mass360.91
IUPAC Name(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate
SMILESNC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(15,16)17-8-3-1-7(2-4-8)11(13)14/h1-6H,(H2,13,14)
InChIKeyBRGPWQKGBMPUQO-UHFFFAOYSA-N
XLogP2.38
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.38
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

(4-acetylphenyl) 5-bromothiophene-2-sulfonate
CID 26946052
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
(4-carbamoylphenyl) chloromethanesulfonate
CID 15611750
4-(4-carbamoylphenoxy)benzamide
CID 156597124
5-bromothiophene-2-sulfonic acid;2-methylprop-2-enamide
CID 175452289
phenyl 5-sulfamoylthiophene-2-sulfonate
CID 174655161
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
2-[(5-bromothiophen-2-yl)sulfonylamino]-2-methylpropanamide
CID 61392292
1-(5-bromothiophen-2-yl)sulfonylpropan-2-one
CID 28753742
5-bromo-N-[(4-carbamoylphenyl)methyl]thiophene-2-carboxamide
CID 47098883
(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39792029

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate?
The IUPAC name of (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate (CID 26945610) is (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate.
What is the SMILES notation for (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate?
The canonical SMILES for (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate is NC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate?
The InChIKey is BRGPWQKGBMPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(15,16)17-8-3-1-7(2-4-8)11(13)14/h1-6H,(H2,13,14).
What are the key properties of (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate?
(4-carbamoylphenyl) 5-bromothiophene-2-sulfonate has a molecular weight of 362.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) 5-bromothiophene-2-sulfonate is sourced from PubChem (CID 26945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).