N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide

C22H25NO4S — CID 90578743

IUPACN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C22H25NO4S/c1-4-17-10-12-19(13-11-17)28(24,25)23-14-5-6-15-26-20-9-7-8-18-16-22(2,3)27-21(18)20/h7-13,23H,4,14-16H2,1-3H3
InChIKeyVEFLGUNNFGRJEZ-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.32
Rot. Bonds6

About N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide (PubChem CID 90578743) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide
PubChem CID90578743
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC NameN-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C22H25NO4S/c1-4-17-10-12-19(13-11-17)28(24,25)23-14-5-6-15-26-20-9-7-8-18-16-22(2,3)27-21(18)20/h7-13,23H,4,14-16H2,1-3H3
InChIKeyVEFLGUNNFGRJEZ-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide (CID 90578743) is N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)cc1.
What is the InChIKey of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide?
The InChIKey is VEFLGUNNFGRJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-17-10-12-19(13-11-17)28(24,25)23-14-5-6-15-26-20-9-7-8-18-16-22(2,3)27-21(18)20/h7-13,23H,4,14-16H2,1-3H3.
What are the key properties of N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide?
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide has a molecular weight of 399.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 90578743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).