N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H27N3O3S2 — CID 78796726

IUPACN-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)csc2C1
InChIInChI=1S/C20H27N3O3S2/c1-13-6-8-15-16(12-27-19(15)10-13)20(24)21-17-11-14(28(25,26)23(4)5)7-9-18(17)22(2)3/h7,9,11-13H,6,8,10H2,1-5H3,(H,21,24)
InChIKeyDIIMEXPSGBUDEY-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.44
Rot. Bonds5

About N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 78796726) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID78796726
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)csc2C1
InChIInChI=1S/C20H27N3O3S2/c1-13-6-8-15-16(12-27-19(15)10-13)20(24)21-17-11-14(28(25,26)23(4)5)7-9-18(17)22(2)3/h7,9,11-13H,6,8,10H2,1-5H3,(H,21,24)
InChIKeyDIIMEXPSGBUDEY-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 78796726) is N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)csc2C1.
What is the InChIKey of N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DIIMEXPSGBUDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-13-6-8-15-16(12-27-19(15)10-13)20(24)21-17-11-14(28(25,26)23(4)5)7-9-18(17)22(2)3/h7,9,11-13H,6,8,10H2,1-5H3,(H,21,24).
What are the key properties of N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 78796726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).