N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

C18H20FNO4S2 — CID 21098669

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCC1CCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc2C1=O
InChIInChI=1S/C18H20FNO4S2/c1-11-3-8-14-16(10-25-18(14)17(11)22)26(23,24)20(2)9-15(21)12-4-6-13(19)7-5-12/h4-7,10-11,15,21H,3,8-9H2,1-2H3
InChIKeyIMGQQBPDKGHFON-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (PubChem CID 21098669) has the molecular formula C18H20FNO4S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
PubChem CID21098669
Molecular FormulaC18H20FNO4S2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCC1CCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc2C1=O
InChIInChI=1S/C18H20FNO4S2/c1-11-3-8-14-16(10-25-18(14)17(11)22)26(23,24)20(2)9-15(21)12-4-6-13(19)7-5-12/h4-7,10-11,15,21H,3,8-9H2,1-2H3
InChIKeyIMGQQBPDKGHFON-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (CID 21098669) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is CC1CCc2c(S(=O)(=O)N(C)CC(O)c3ccc(F)cc3)csc2C1=O.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The InChIKey is IMGQQBPDKGHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S2/c1-11-3-8-14-16(10-25-18(14)17(11)22)26(23,24)20(2)9-15(21)12-4-6-13(19)7-5-12/h4-7,10-11,15,21H,3,8-9H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide has a molecular weight of 397.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 21098669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).