methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate

C21H22N2O6S2 — CID 28552018

IUPACmethyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)ccc2s1
InChIInChI=1S/C21H22N2O6S2/c1-13(2)23-31(26,27)17-7-5-16(6-8-17)29-12-20(24)22-15-4-9-18-14(10-15)11-19(30-18)21(25)28-3/h4-11,13,23H,12H2,1-3H3,(H,22,24)
InChIKeyKUOKIDBNXMNCTL-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.39
Rot. Bonds8

About methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28552018) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28552018
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Namemethyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)ccc2s1
InChIInChI=1S/C21H22N2O6S2/c1-13(2)23-31(26,27)17-7-5-16(6-8-17)29-12-20(24)22-15-4-9-18-14(10-15)11-19(30-18)21(25)28-3/h4-11,13,23H,12H2,1-3H3,(H,22,24)
InChIKeyKUOKIDBNXMNCTL-UHFFFAOYSA-N
XLogP3.39
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873348
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 17105980
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 1479974
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746
2-(4-chloro-3-methylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 4924502
N-(4-methoxyphenyl)-2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 3961591
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 4-[[2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 126152181
methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873739
2-(2-tert-butylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 17050661

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 28552018) is methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)ccc2s1.
What is the InChIKey of methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is KUOKIDBNXMNCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-13(2)23-31(26,27)17-7-5-16(6-8-17)29-12-20(24)22-15-4-9-18-14(10-15)11-19(30-18)21(25)28-3/h4-11,13,23H,12H2,1-3H3,(H,22,24).
What are the key properties of methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28552018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).