N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide

C16H19NO4S — CID 18162440

IUPACN-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide
SMILESCC(CCc1ccco1)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H19NO4S/c1-12(8-9-14-6-4-10-21-14)17-16(18)13-5-3-7-15(11-13)22(2,19)20/h3-7,10-12H,8-9H2,1-2H3,(H,17,18)
InChIKeyIIKKHPKFDVILIT-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.43
Rot. Bonds6

About N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide

N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide (PubChem CID 18162440) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide
PubChem CID18162440
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide
SMILESCC(CCc1ccco1)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H19NO4S/c1-12(8-9-14-6-4-10-21-14)17-16(18)13-5-3-7-15(11-13)22(2,19)20/h3-7,10-12H,8-9H2,1-2H3,(H,17,18)
InChIKeyIIKKHPKFDVILIT-UHFFFAOYSA-N
XLogP2.43
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 61249559
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-methyl-5-methylsulfonylbenzamide
CID 39948595
N-[4-(furan-2-yl)butan-2-yl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55364025
N-[4-(furan-2-yl)butan-2-yl]-3,4-dihydroxybenzamide
CID 103956281
N-[4-(furan-2-yl)butan-2-yl]-3,5-dihydroxybenzamide
CID 104938782
N-[4-(furan-2-yl)butan-2-yl]-4-(methylsulfamoyl)benzamide
CID 18162608
N-[4-(furan-2-yl)butan-2-yl]-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 55363980
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 18162420
N-[4-(furan-2-yl)butan-2-yl]-2-oxo-1H-pyridine-4-carboxamide
CID 103763430
3-bromo-4-chloro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 107999462
2-(aminomethyl)-N-[4-(furan-2-yl)butan-2-yl]pyridine-4-carboxamide
CID 114326274
N-[1-(furan-2-yl)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55614572

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide (CID 18162440) is N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide is CC(CCc1ccco1)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide?
The InChIKey is IIKKHPKFDVILIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12(8-9-14-6-4-10-21-14)17-16(18)13-5-3-7-15(11-13)22(2,19)20/h3-7,10-12H,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide?
N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide has a molecular weight of 321.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 18162440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).