5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide

C16H18BrNO5S — CID 5307960

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide
SMILESCOCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C16H18BrNO5S/c1-22-10-2-9-18-16(19)15-8-5-13(23-15)11-24(20,21)14-6-3-12(17)4-7-14/h3-8H,2,9-11H2,1H3,(H,18,19)
InChIKeySGUVCSVRYIGLIB-UHFFFAOYSA-N
MW416.29 g/mol
LogP2.78
Rot. Bonds8

About 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide

5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide (PubChem CID 5307960) has the molecular formula C16H18BrNO5S and a molecular weight of 416.29 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide
PubChem CID5307960
Molecular FormulaC16H18BrNO5S
Molecular Weight416.29 g/mol
Exact Mass415.01
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide
SMILESCOCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C16H18BrNO5S/c1-22-10-2-9-18-16(19)15-8-5-13(23-15)11-24(20,21)14-6-3-12(17)4-7-14/h3-8H,2,9-11H2,1H3,(H,18,19)
InChIKeySGUVCSVRYIGLIB-UHFFFAOYSA-N
XLogP2.78
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide (CID 5307960) is 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide is COCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide?
The InChIKey is SGUVCSVRYIGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5S/c1-22-10-2-9-18-16(19)15-8-5-13(23-15)11-24(20,21)14-6-3-12(17)4-7-14/h3-8H,2,9-11H2,1H3,(H,18,19).
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide?
5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide has a molecular weight of 416.29 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-N-(3-methoxypropyl)furan-2-carboxamide is sourced from PubChem (CID 5307960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).