[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate

C18H16ClNO4S2 — CID 2128174

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C18H16ClNO4S2/c1-20(2)26(22,23)13-7-5-6-12(10-13)11-24-18(21)17-16(19)14-8-3-4-9-15(14)25-17/h3-10H,11H2,1-2H3
InChIKeyVYCYRVSHEOMWGO-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.16
Rot. Bonds5

About [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2128174) has the molecular formula C18H16ClNO4S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2128174
Molecular FormulaC18H16ClNO4S2
Molecular Weight409.92 g/mol
Exact Mass409.02
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C18H16ClNO4S2/c1-20(2)26(22,23)13-7-5-6-12(10-13)11-24-18(21)17-16(19)14-8-3-4-9-15(14)25-17/h3-10H,11H2,1-2H3
InChIKeyVYCYRVSHEOMWGO-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 55356874
[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4834337
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2508289
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395272
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 18130498
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 2128174) is [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is VYCYRVSHEOMWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S2/c1-20(2)26(22,23)13-7-5-6-12(10-13)11-24-18(21)17-16(19)14-8-3-4-9-15(14)25-17/h3-10H,11H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 409.92 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2128174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).