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

C22H25FN2O4S2 — CID 24554643

IUPAC4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)sc2cccc(F)c12
InChIInChI=1S/C22H25FN2O4S2/c1-14(2)25-31(27,28)13-16-8-5-4-7-15(16)11-24-22(26)21-17(12-29-3)20-18(23)9-6-10-19(20)30-21/h4-10,14,25H,11-13H2,1-3H3,(H,24,26)
InChIKeyAJQAIJHYXFLBCL-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.94
Rot. Bonds9

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

4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 24554643) has the molecular formula C22H25FN2O4S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID24554643
Molecular FormulaC22H25FN2O4S2
Molecular Weight464.58 g/mol
Exact Mass464.12
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)sc2cccc(F)c12
InChIInChI=1S/C22H25FN2O4S2/c1-14(2)25-31(27,28)13-16-8-5-4-7-15(16)11-24-22(26)21-17(12-29-3)20-18(23)9-6-10-19(20)30-21/h4-10,14,25H,11-13H2,1-3H3,(H,24,26)
InChIKeyAJQAIJHYXFLBCL-UHFFFAOYSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
2,6-difluoro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 51279145
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24549138
2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252995
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 60599624
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 24554643) is 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AJQAIJHYXFLBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S2/c1-14(2)25-31(27,28)13-16-8-5-4-7-15(16)11-24-22(26)21-17(12-29-3)20-18(23)9-6-10-19(20)30-21/h4-10,14,25H,11-13H2,1-3H3,(H,24,26).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).