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

C26H26N2O3S2 — CID 17246618

IUPACN-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C26H26N2O3S2/c1-4-20-7-5-6-8-23(20)27-26(29)25-16-21-15-22(13-14-24(21)32-25)28(33(3,30)31)17-19-11-9-18(2)10-12-19/h5-16H,4,17H2,1-3H3,(H,27,29)
InChIKeyJXRSHUOWDGKRMC-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.99
Rot. Bonds7

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

N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246618) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246618
Molecular FormulaC26H26N2O3S2
Molecular Weight478.64 g/mol
Exact Mass478.14
IUPAC NameN-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C26H26N2O3S2/c1-4-20-7-5-6-8-23(20)27-26(29)25-16-21-15-22(13-14-24(21)32-25)28(33(3,30)31)17-19-11-9-18(2)10-12-19/h5-16H,4,17H2,1-3H3,(H,27,29)
InChIKeyJXRSHUOWDGKRMC-UHFFFAOYSA-N
XLogP5.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
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
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-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylphenyl)benzamide
CID 1363267
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (CID 17246618) is N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is CCc1ccccc1NC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1.
What is the InChIKey of N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is JXRSHUOWDGKRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-4-20-7-5-6-8-23(20)27-26(29)25-16-21-15-22(13-14-24(21)32-25)28(33(3,30)31)17-19-11-9-18(2)10-12-19/h5-16H,4,17H2,1-3H3,(H,27,29).
What are the key properties of N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).