3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide

C18H17ClN2O4S2 — CID 2712689

IUPAC3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIInChI=1S/C18H17ClN2O4S2/c1-25-12-4-7-14-15(10-12)26-17(16(14)19)18(22)21-9-8-11-2-5-13(6-3-11)27(20,23)24/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyDKBMIMRKZCHAHD-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.18
Rot. Bonds6

About 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 2712689) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID2712689
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC Name3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIInChI=1S/C18H17ClN2O4S2/c1-25-12-4-7-14-15(10-12)26-17(16(14)19)18(22)21-9-8-11-2-5-13(6-3-11)27(20,23)24/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyDKBMIMRKZCHAHD-UHFFFAOYSA-N
XLogP3.18
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide (CID 2712689) is 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DKBMIMRKZCHAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-25-12-4-7-14-15(10-12)26-17(16(14)19)18(22)21-9-8-11-2-5-13(6-3-11)27(20,23)24/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,20,23,24).
What are the key properties of 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2712689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).