N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H25NO3S2 — CID 55612855

IUPACN-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3cccc(S(=O)(=O)C4CCCC4)c3)csc2C1
InChIInChI=1S/C21H25NO3S2/c1-14-9-10-18-19(13-26-20(18)11-14)21(23)22-15-5-4-8-17(12-15)27(24,25)16-6-2-3-7-16/h4-5,8,12-14,16H,2-3,6-7,9-11H2,1H3,(H,22,23)
InChIKeyFKCARNZBJYPMPC-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.84
Rot. Bonds4

About N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55612855) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID55612855
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC NameN-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3cccc(S(=O)(=O)C4CCCC4)c3)csc2C1
InChIInChI=1S/C21H25NO3S2/c1-14-9-10-18-19(13-26-20(18)11-14)21(23)22-15-5-4-8-17(12-15)27(24,25)16-6-2-3-7-16/h4-5,8,12-14,16H,2-3,6-7,9-11H2,1H3,(H,22,23)
InChIKeyFKCARNZBJYPMPC-UHFFFAOYSA-N
XLogP4.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
6-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3413217
N-(3-cyclopentylsulfonylphenyl)thiophene-3-carboxamide
CID 39208667
(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 942776
N-(3-cyclopentylsulfonylphenyl)thiophene-2-carboxamide
CID 39209914
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4554734
6-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55656473
(6S)-6-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 888666
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78796726
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 112765127

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55612855) is N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)Nc3cccc(S(=O)(=O)C4CCCC4)c3)csc2C1.
What is the InChIKey of N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FKCARNZBJYPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-14-9-10-18-19(13-26-20(18)11-14)21(23)22-15-5-4-8-17(12-15)27(24,25)16-6-2-3-7-16/h4-5,8,12-14,16H,2-3,6-7,9-11H2,1H3,(H,22,23).
What are the key properties of N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55612855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).