N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H25FN2O4S2 — CID 24549138

IUPACN-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2sc3cccc(F)c3c2COC)cc1
InChIInChI=1S/C22H25FN2O4S2/c1-4-25(5-2)31(27,28)16-11-9-15(10-12-16)13-24-22(26)21-17(14-29-3)20-18(23)7-6-8-19(20)30-21/h6-12H,4-5,13-14H2,1-3H3,(H,24,26)
InChIKeySQXUNIYFSFRLGT-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.15
Rot. Bonds9

About N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 24549138) has the molecular formula C22H25FN2O4S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID24549138
Molecular FormulaC22H25FN2O4S2
Molecular Weight464.58 g/mol
Exact Mass464.12
IUPAC NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2sc3cccc(F)c3c2COC)cc1
InChIInChI=1S/C22H25FN2O4S2/c1-4-25(5-2)31(27,28)16-11-9-15(10-12-16)13-24-22(26)21-17(14-29-3)20-18(23)7-6-8-19(20)30-21/h6-12H,4-5,13-14H2,1-3H3,(H,24,26)
InChIKeySQXUNIYFSFRLGT-UHFFFAOYSA-N
XLogP4.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 26720316
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 24554643
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55892387
N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 31235182
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 134052686
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55801197
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 24549138) is N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2sc3cccc(F)c3c2COC)cc1.
What is the InChIKey of N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SQXUNIYFSFRLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S2/c1-4-25(5-2)31(27,28)16-11-9-15(10-12-16)13-24-22(26)21-17(14-29-3)20-18(23)7-6-8-19(20)30-21/h6-12H,4-5,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24549138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).