N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide

C20H25FN2O4S — CID 90558091

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1F
InChIInChI=1S/C20H25FN2O4S/c1-4-26-20-8-6-16(12-17(20)21)28(24,25)22-13-18(23(2)3)14-5-7-19-15(11-14)9-10-27-19/h5-8,11-12,18,22H,4,9-10,13H2,1-3H3
InChIKeyBIXXTSOXKGSKIQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.74
Rot. Bonds8

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 90558091) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID90558091
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1F
InChIInChI=1S/C20H25FN2O4S/c1-4-26-20-8-6-16(12-17(20)21)28(24,25)22-13-18(23(2)3)14-5-7-19-15(11-14)9-10-27-19/h5-8,11-12,18,22H,4,9-10,13H2,1-3H3
InChIKeyBIXXTSOXKGSKIQ-UHFFFAOYSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 90558091) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1F.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is BIXXTSOXKGSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c1-4-26-20-8-6-16(12-17(20)21)28(24,25)22-13-18(23(2)3)14-5-7-19-15(11-14)9-10-27-19/h5-8,11-12,18,22H,4,9-10,13H2,1-3H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 90558091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).