N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide

C21H26FNO3S — CID 146256446

IUPACN-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
SMILESCc1c(C)c(S(=O)(=O)NCCc2ccccc2F)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C21H26FNO3S/c1-13-14(2)20(15(3)17-12-21(4,5)26-19(13)17)27(24,25)23-11-10-16-8-6-7-9-18(16)22/h6-9,23H,10-12H2,1-5H3
InChIKeyIMOPWFYGXQTUGD-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.99
Rot. Bonds5

About N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide

N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide (PubChem CID 146256446) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
PubChem CID146256446
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide
SMILESCc1c(C)c(S(=O)(=O)NCCc2ccccc2F)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C21H26FNO3S/c1-13-14(2)20(15(3)17-12-21(4,5)26-19(13)17)27(24,25)23-11-10-16-8-6-7-9-18(16)22/h6-9,23H,10-12H2,1-5H3
InChIKeyIMOPWFYGXQTUGD-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide (CID 146256446) is N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide is Cc1c(C)c(S(=O)(=O)NCCc2ccccc2F)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
The InChIKey is IMOPWFYGXQTUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-13-14(2)20(15(3)17-12-21(4,5)26-19(13)17)27(24,25)23-11-10-16-8-6-7-9-18(16)22/h6-9,23H,10-12H2,1-5H3.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide?
N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide has a molecular weight of 391.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 146256446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).