N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

C26H32N2O3S2 — CID 100768168

IUPACN-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O3S2/c1-3-28(33(30,31)23-14-11-19(2)12-15-23)22-13-16-24-20(17-22)18-25(32-24)26(29)27-21-9-7-5-4-6-8-10-21/h11-18,21H,3-10H2,1-2H3,(H,27,29)
InChIKeyHETJSCVWWGBRPX-UHFFFAOYSA-N
MW484.69 g/mol
LogP6.27
Rot. Bonds6

About N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 100768168) has the molecular formula C26H32N2O3S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID100768168
Molecular FormulaC26H32N2O3S2
Molecular Weight484.69 g/mol
Exact Mass484.19
IUPAC NameN-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O3S2/c1-3-28(33(30,31)23-14-11-19(2)12-15-23)22-13-16-24-20(17-22)18-25(32-24)26(29)27-21-9-7-5-4-6-8-10-21/h11-18,21H,3-10H2,1-2H3,(H,27,29)
InChIKeyHETJSCVWWGBRPX-UHFFFAOYSA-N
XLogP6.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767549
5-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 94085229
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 30172800
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810390
5-methyl-N-piperidin-3-yl-1-benzothiophene-2-carboxamide
CID 145194354
N-cyclopentyl-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1120603

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 100768168) is N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)NC3CCCCCCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is HETJSCVWWGBRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S2/c1-3-28(33(30,31)23-14-11-19(2)12-15-23)22-13-16-24-20(17-22)18-25(32-24)26(29)27-21-9-7-5-4-6-8-10-21/h11-18,21H,3-10H2,1-2H3,(H,27,29).
What are the key properties of N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 484.69 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100768168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).