N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide

C13H12N2O4S — CID 84596991

IUPACN-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide
SMILESN#CCCCS(=O)(=O)NC(=O)c1coc2ccccc12
InChIInChI=1S/C13H12N2O4S/c14-7-3-4-8-20(17,18)15-13(16)11-9-19-12-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,8H2,(H,15,16)
InChIKeyREJCLTZMIUPTNO-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.80
Rot. Bonds5

About N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide

N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide (PubChem CID 84596991) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide
PubChem CID84596991
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide
SMILESN#CCCCS(=O)(=O)NC(=O)c1coc2ccccc12
InChIInChI=1S/C13H12N2O4S/c14-7-3-4-8-20(17,18)15-13(16)11-9-19-12-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,8H2,(H,15,16)
InChIKeyREJCLTZMIUPTNO-UHFFFAOYSA-N
XLogP1.80
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.80
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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Related Compounds

N-hex-5-ynyl-1-benzofuran-3-carboxamide
CID 103757829
4-chloro-N-(3-cyanopropylsulfonyl)benzamide
CID 75444980
N-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-3-carboxamide
CID 79031060
N-[(2R)-1-aminopropan-2-yl]-1-benzofuran-3-carboxamide
CID 104872934
3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
CID 66165805
N',N'-dimethyl-1-benzofuran-3-carbohydrazide
CID 116848024
N-(4-bromopentyl)-1-benzofuran-3-carboxamide
CID 106131215
3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
CID 75400930
(2S)-3-(1-benzofuran-3-yl)-2-cyano-3-oxo-N-pyrimidin-2-ylpropanamide
CID 98271032
1-(1-benzofuran-3-yl)-2-propan-2-ylsulfonylethanone
CID 64635615
1-(1-benzofuran-3-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794594
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 115884333

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide (CID 84596991) is N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide is N#CCCCS(=O)(=O)NC(=O)c1coc2ccccc12.
What is the InChIKey of N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide?
The InChIKey is REJCLTZMIUPTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c14-7-3-4-8-20(17,18)15-13(16)11-9-19-12-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,8H2,(H,15,16).
What are the key properties of N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide?
N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropylsulfonyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 84596991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).