3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide

C20H21ClN2O4S2 — CID 2940180

IUPAC3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H21ClN2O4S2/c1-4-23(5-2)29(25,26)13-10-11-16(27-3)15(12-13)22-20(24)19-18(21)14-8-6-7-9-17(14)28-19/h6-12H,4-5H2,1-3H3,(H,22,24)
InChIKeyIMLNCXZYNZBPCQ-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.85
Rot. Bonds7

About 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2940180) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID2940180
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC Name3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H21ClN2O4S2/c1-4-23(5-2)29(25,26)13-10-11-16(27-3)15(12-13)22-20(24)19-18(21)14-8-6-7-9-17(14)28-19/h6-12H,4-5H2,1-3H3,(H,22,24)
InChIKeyIMLNCXZYNZBPCQ-UHFFFAOYSA-N
XLogP4.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide (CID 2940180) is 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IMLNCXZYNZBPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-4-23(5-2)29(25,26)13-10-11-16(27-3)15(12-13)22-20(24)19-18(21)14-8-6-7-9-17(14)28-19/h6-12H,4-5H2,1-3H3,(H,22,24).
What are the key properties of 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2940180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).