ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

C18H16ClNO4S2 — CID 8721611

IUPACethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H16ClNO4S2/c1-3-24-18(21)16-17(13-6-4-5-7-15(13)25-16)26(22,23)20-12-9-8-11(2)14(19)10-12/h4-10,20H,3H2,1-2H3
InChIKeyRLUDYQMDTOUFFM-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.84
Rot. Bonds5

About ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 8721611) has the molecular formula C18H16ClNO4S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID8721611
Molecular FormulaC18H16ClNO4S2
Molecular Weight409.92 g/mol
Exact Mass409.02
IUPAC Nameethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H16ClNO4S2/c1-3-24-18(21)16-17(13-6-4-5-7-15(13)25-16)26(22,23)20-12-9-8-11(2)14(19)10-12/h4-10,20H,3H2,1-2H3
InChIKeyRLUDYQMDTOUFFM-UHFFFAOYSA-N
XLogP4.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16832090
ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 20944614
ethyl 5-[5-[(3-chloro-4-methylphenyl)sulfamoyl]thiophen-2-yl]-1,2-oxazole-3-carboxylate
CID 20950037
methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 16832085
N-(3-chloro-4-methylphenyl)-2,6-difluorobenzenesulfonamide
CID 3844257
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
3-[(3,4-dichlorophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747775
4-amino-N-(3-chloro-4-methylphenyl)-2,6-difluorobenzenesulfonamide
CID 60985629
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate (CID 8721611) is ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is RLUDYQMDTOUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S2/c1-3-24-18(21)16-17(13-6-4-5-7-15(13)25-16)26(22,23)20-12-9-8-11(2)14(19)10-12/h4-10,20H,3H2,1-2H3.
What are the key properties of ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 409.92 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8721611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).