methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate

C20H22N2O4S2 — CID 122246571

IUPACmethyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(c2csc3ccccc23)N(C)C)cc1
InChIInChI=1S/C20H22N2O4S2/c1-22(2)18(17-13-27-19-7-5-4-6-16(17)19)12-21-28(24,25)15-10-8-14(9-11-15)20(23)26-3/h4-11,13,18,21H,12H2,1-3H3
InChIKeyCBCRWYWSEYWYPG-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.27
Rot. Bonds7

About methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate

methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate (PubChem CID 122246571) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate
PubChem CID122246571
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Namemethyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(c2csc3ccccc23)N(C)C)cc1
InChIInChI=1S/C20H22N2O4S2/c1-22(2)18(17-13-27-19-7-5-4-6-16(17)19)12-21-28(24,25)15-10-8-14(9-11-15)20(23)26-3/h4-11,13,18,21H,12H2,1-3H3
InChIKeyCBCRWYWSEYWYPG-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]sulfamoyl]benzoate
CID 71796934
4-acetyl-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 4883799
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
methyl 2-chloro-4-[[(2S)-2-(dimethylamino)-2-phenylethyl]sulfamoyl]benzoate
CID 124573264
methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate
CID 96999453
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 121179528
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 100726022
N-[2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-nitrobenzenesulfonamide
CID 16831470
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90490882
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate (CID 122246571) is methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(c2csc3ccccc23)N(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate?
The InChIKey is CBCRWYWSEYWYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-22(2)18(17-13-27-19-7-5-4-6-16(17)19)12-21-28(24,25)15-10-8-14(9-11-15)20(23)26-3/h4-11,13,18,21H,12H2,1-3H3.
What are the key properties of methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate?
methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate has a molecular weight of 418.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 122246571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).