2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide

C21H23N3O3S — CID 126792986

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide
SMILESO=S(=O)(CCc1ccc2c(c1)CCO2)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H23N3O3S/c25-28(26,12-8-17-5-6-21-20(14-17)7-11-27-21)23-15-18-3-1-4-19(13-18)16-24-10-2-9-22-24/h1-6,9-10,13-14,23H,7-8,11-12,15-16H2
InChIKeyLURSUVMUKDOEQG-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.53
Rot. Bonds8

About 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide (PubChem CID 126792986) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide
PubChem CID126792986
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide
SMILESO=S(=O)(CCc1ccc2c(c1)CCO2)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H23N3O3S/c25-28(26,12-8-17-5-6-21-20(14-17)7-11-27-21)23-15-18-3-1-4-19(13-18)16-24-10-2-9-22-24/h1-6,9-10,13-14,23H,7-8,11-12,15-16H2
InChIKeyLURSUVMUKDOEQG-UHFFFAOYSA-N
XLogP2.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]ethanesulfonamide
CID 126790796
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpropane-1-sulfonamide
CID 110792439
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787105
1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787136
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbenzenesulfonamide
CID 110787130
(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122069451
(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122067700
(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
CID 122069831
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-5-ethyl-1H-1,2,4-triazole
CID 167944136
5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide (CID 126792986) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide is O=S(=O)(CCc1ccc2c(c1)CCO2)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide?
The InChIKey is LURSUVMUKDOEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-28(26,12-8-17-5-6-21-20(14-17)7-11-27-21)23-15-18-3-1-4-19(13-18)16-24-10-2-9-22-24/h1-6,9-10,13-14,23H,7-8,11-12,15-16H2.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 126792986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).