methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate

C17H14ClNO5S2 — CID 28560561

IUPACmethyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1
InChIInChI=1S/C17H14ClNO5S2/c1-23-13-5-3-11(18)9-16(13)26(21,22)19-12-4-6-14-10(7-12)8-15(25-14)17(20)24-2/h3-9,19H,1-2H3
InChIKeySMPNQJDYIJSATD-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.15
Rot. Bonds5

About methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate

methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate (PubChem CID 28560561) has the molecular formula C17H14ClNO5S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
PubChem CID28560561
Molecular FormulaC17H14ClNO5S2
Molecular Weight411.89 g/mol
Exact Mass411.00
IUPAC Namemethyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1
InChIInChI=1S/C17H14ClNO5S2/c1-23-13-5-3-11(18)9-16(13)26(21,22)19-12-4-6-14-10(7-12)8-15(25-14)17(20)24-2/h3-9,19H,1-2H3
InChIKeySMPNQJDYIJSATD-UHFFFAOYSA-N
XLogP4.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
CID 28549500
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 1479974
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746
methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28557856
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
N-[6-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325517
CID 70601990
CID 70601990
5-chloro-N-[3-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 34081958
5-chloro-2-methoxy-N-(3-methyl-2-oxo-1H-quinolin-6-yl)benzenesulfonamide
CID 71272125
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338
5-chloro-N-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonamide
CID 1326389

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate (CID 28560561) is methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1.
What is the InChIKey of methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is SMPNQJDYIJSATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5S2/c1-23-13-5-3-11(18)9-16(13)26(21,22)19-12-4-6-14-10(7-12)8-15(25-14)17(20)24-2/h3-9,19H,1-2H3.
What are the key properties of methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28560561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).