N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide

C21H27N3O4S — CID 43900385

IUPACN,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide
SMILESCc1ccc(C(C)NC(=O)CN(c2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-15-6-8-17(9-7-15)16(2)22-20(25)14-24(29(5,27)28)19-12-10-18(11-13-19)21(26)23(3)4/h6-13,16H,14H2,1-5H3,(H,22,25)
InChIKeyLGIFOWKYVKLGEW-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.34
Rot. Bonds7

About N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide

N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide (PubChem CID 43900385) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide
PubChem CID43900385
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide
SMILESCc1ccc(C(C)NC(=O)CN(c2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-15-6-8-17(9-7-15)16(2)22-20(25)14-24(29(5,27)28)19-12-10-18(11-13-19)21(26)23(3)4/h6-13,16H,14H2,1-5H3,(H,22,25)
InChIKeyLGIFOWKYVKLGEW-UHFFFAOYSA-N
XLogP2.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
4-[[2-(benzhydrylamino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30276600
2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100701915
2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 40633950
N-butan-2-yl-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 3800769
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631647
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213474
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30213477
4-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30258311
N-[1-(4-methylphenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132659682
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94020245

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide (CID 43900385) is N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide is Cc1ccc(C(C)NC(=O)CN(c2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
The InChIKey is LGIFOWKYVKLGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15-6-8-17(9-7-15)16(2)22-20(25)14-24(29(5,27)28)19-12-10-18(11-13-19)21(26)23(3)4/h6-13,16H,14H2,1-5H3,(H,22,25).
What are the key properties of N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide?
N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide has a molecular weight of 417.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]-methylsulfonylamino]benzamide is sourced from PubChem (CID 43900385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).