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

C26H26N2O3S2 — CID 17246656

IUPACN-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)N(C)Cc4ccccc4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H26N2O3S2/c1-19-9-11-21(12-10-19)18-28(33(3,30)31)23-13-14-24-22(15-23)16-25(32-24)26(29)27(2)17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3
InChIKeyMVOKOPZADXACII-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.45
Rot. Bonds7

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

N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246656) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246656
Molecular FormulaC26H26N2O3S2
Molecular Weight478.64 g/mol
Exact Mass478.14
IUPAC NameN-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)N(C)Cc4ccccc4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H26N2O3S2/c1-19-9-11-21(12-10-19)18-28(33(3,30)31)23-13-14-24-22(15-23)16-25(32-24)26(29)27(2)17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3
InChIKeyMVOKOPZADXACII-UHFFFAOYSA-N
XLogP5.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
CID 50810660
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
5-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9396355
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 17246686
N-methyl-4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 30392525
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (CID 17246656) is N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(c2ccc3sc(C(=O)N(C)Cc4ccccc4)cc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is MVOKOPZADXACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-19-9-11-21(12-10-19)18-28(33(3,30)31)23-13-14-24-22(15-23)16-25(32-24)26(29)27(2)17-20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3.
What are the key properties of N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).