N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide

C22H23N3O5S — CID 112500050

IUPACN-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)NCC2CN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)cc1
InChIInChI=1S/C22H23N3O5S/c1-14-18(7-8-19-20(14)13-30-22(19)27)21(26)12-25-10-15(11-25)9-24-31(28,29)17-5-3-16(23-2)4-6-17/h3-8,15,21,24,26H,9-13H2,1H3/t21-/m0/s1
InChIKeyIGGBBXHLIDODCK-NRFANRHFSA-N
MW441.51 g/mol
LogP2.16
Rot. Bonds7

About N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide

N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide (PubChem CID 112500050) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
PubChem CID112500050
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)NCC2CN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)cc1
InChIInChI=1S/C22H23N3O5S/c1-14-18(7-8-19-20(14)13-30-22(19)27)21(26)12-25-10-15(11-25)9-24-31(28,29)17-5-3-16(23-2)4-6-17/h3-8,15,21,24,26H,9-13H2,1H3/t21-/m0/s1
InChIKeyIGGBBXHLIDODCK-NRFANRHFSA-N
XLogP2.16
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide with MolForge

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Related Compounds

4-cyano-N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1,3-dihydro-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]benzenesulfonamide
CID 134267979
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 118057287
4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1-(3-isocyanoquinolin-7-yl)piperazin-2-one
CID 123510508
5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123468392
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
(3S)-6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 71557837
[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride
CID 158872913
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
CID 122489036
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 122452761
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
The IUPAC name of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide (CID 112500050) is N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
The canonical SMILES for N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)NCC2CN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)cc1.
What is the InChIKey of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
The InChIKey is IGGBBXHLIDODCK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14-18(7-8-19-20(14)13-30-22(19)27)21(26)12-25-10-15(11-25)9-24-31(28,29)17-5-3-16(23-2)4-6-17/h3-8,15,21,24,26H,9-13H2,1H3/t21-/m0/s1.
What are the key properties of N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide?
N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide is sourced from PubChem (CID 112500050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).