[3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate

C23H21BrN2O6S — CID 1102156

IUPAC[3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H21BrN2O6S/c24-19-10-9-16(14-21(19)33(29,30)26-11-2-1-3-12-26)23(28)32-18-7-4-6-17(15-18)25-22(27)20-8-5-13-31-20/h4-10,13-15H,1-3,11-12H2,(H,25,27)
InChIKeyZOXREYRWMQBJGM-UHFFFAOYSA-N
MW533.40 g/mol
LogP4.69
Rot. Bonds6

About [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate

[3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 1102156) has the molecular formula C23H21BrN2O6S and a molecular weight of 533.40 g/mol. Its IUPAC name is [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
PubChem CID1102156
Molecular FormulaC23H21BrN2O6S
Molecular Weight533.40 g/mol
Exact Mass532.03
IUPAC Name[3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H21BrN2O6S/c24-19-10-9-16(14-21(19)33(29,30)26-11-2-1-3-12-26)23(28)32-18-7-4-6-17(15-18)25-22(27)20-8-5-13-31-20/h4-10,13-15H,1-3,11-12H2,(H,25,27)
InChIKeyZOXREYRWMQBJGM-UHFFFAOYSA-N
XLogP4.69
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]furan-2-carboxamide
CID 3592992
4-bromo-N-(3-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1341863
3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 5128837
4-bromo-N-(4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1127122
[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1040430
4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
CID 2173877
[3-(thiophene-2-carbonylamino)phenyl] 4-(furan-2-carbonylamino)benzoate
CID 86953657
N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide
CID 32876147
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
N-(3-ethylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349254
(3-benzamidophenyl) 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 1322539

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate (CID 1102156) is [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate is O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZOXREYRWMQBJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O6S/c24-19-10-9-16(14-21(19)33(29,30)26-11-2-1-3-12-26)23(28)32-18-7-4-6-17(15-18)25-22(27)20-8-5-13-31-20/h4-10,13-15H,1-3,11-12H2,(H,25,27).
What are the key properties of [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
[3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 533.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-carbonylamino)phenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1102156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).