3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide

C16H19NO4S — CID 36711218

IUPAC3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
SMILESCCCCNC(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c1-2-3-10-17-16(18)15-13(9-11-21-15)12-22(19,20)14-7-5-4-6-8-14/h4-9,11H,2-3,10,12H2,1H3,(H,17,18)
InChIKeyWWUNJXPOSCXKQZ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.78
Rot. Bonds7

About 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide

3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide (PubChem CID 36711218) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
PubChem CID36711218
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide
SMILESCCCCNC(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO4S/c1-2-3-10-17-16(18)15-13(9-11-21-15)12-22(19,20)14-7-5-4-6-8-14/h4-9,11H,2-3,10,12H2,1H3,(H,17,18)
InChIKeyWWUNJXPOSCXKQZ-UHFFFAOYSA-N
XLogP2.78
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonylmethyl)-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 37393089
3-(benzenesulfonylmethyl)-N-(4-methylcyclohexyl)furan-2-carboxamide
CID 51283733
3-(benzenesulfonylmethyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]furan-2-carboxamide
CID 126788090
3-(benzenesulfonylmethyl)-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 46665187
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
3-(benzenesulfonylmethyl)-N-cyclooctylfuran-2-carboxamide
CID 51283677
3-(benzenesulfonylmethyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]furan-2-carboxamide
CID 55466525
3-(benzenesulfonylmethyl)-N-(4-fluorophenyl)furan-2-carboxamide
CID 34978340
3-(benzenesulfonylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 33114149
3-(benzenesulfonylmethyl)-N'-[2-(2-ethylphenoxy)acetyl]furan-2-carbohydrazide
CID 55466162
4-[[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 75431889

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide (CID 36711218) is 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide is CCCCNC(=O)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide?
The InChIKey is WWUNJXPOSCXKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-2-3-10-17-16(18)15-13(9-11-21-15)12-22(19,20)14-7-5-4-6-8-14/h4-9,11H,2-3,10,12H2,1H3,(H,17,18).
What are the key properties of 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide?
3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-butylfuran-2-carboxamide is sourced from PubChem (CID 36711218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).