N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

C26H26N2O3S2 — CID 17246614

IUPACN-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)Nc4cc(C)ccc4C)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H26N2O3S2/c1-17-6-9-20(10-7-17)16-28(33(4,30)31)22-11-12-24-21(14-22)15-25(32-24)26(29)27-23-13-18(2)5-8-19(23)3/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyWZMBSXUSRQJSHB-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.05
Rot. Bonds6

About N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246614) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246614
Molecular FormulaC26H26N2O3S2
Molecular Weight478.64 g/mol
Exact Mass478.14
IUPAC NameN-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)Nc4cc(C)ccc4C)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H26N2O3S2/c1-17-6-9-20(10-7-17)16-28(33(4,30)31)22-11-12-24-21(14-22)15-25(32-24)26(29)27-23-13-18(2)5-8-19(23)3/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyWZMBSXUSRQJSHB-UHFFFAOYSA-N
XLogP6.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 17246686
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (CID 17246614) is N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(c2ccc3sc(C(=O)Nc4cc(C)ccc4C)cc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is WZMBSXUSRQJSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-17-6-9-20(10-7-17)16-28(33(4,30)31)22-11-12-24-21(14-22)15-25(32-24)26(29)27-23-13-18(2)5-8-19(23)3/h5-15H,16H2,1-4H3,(H,27,29).
What are the key properties of N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).