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

C21H22N2O3S2 — CID 17246595

IUPAC5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C21H22N2O3S2/c1-4-11-22-21(24)20-13-17-12-18(9-10-19(17)27-20)23(28(3,25)26)14-16-7-5-15(2)6-8-16/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,24)
InChIKeyZAGPMVJLOTXMNR-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.09
Rot. Bonds7

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

5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide (PubChem CID 17246595) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
PubChem CID17246595
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C21H22N2O3S2/c1-4-11-22-21(24)20-13-17-12-18(9-10-19(17)27-20)23(28(3,25)26)14-16-7-5-15(2)6-8-16/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,24)
InChIKeyZAGPMVJLOTXMNR-UHFFFAOYSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
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
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
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-[benzenesulfonyl(methyl)amino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 50810295
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
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 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide (CID 17246595) is 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide is C=CCNC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1.
What is the InChIKey of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The InChIKey is ZAGPMVJLOTXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-4-11-22-21(24)20-13-17-12-18(9-10-19(17)27-20)23(28(3,25)26)14-16-7-5-15(2)6-8-16/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,24).
What are the key properties of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).