4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide

C26H30N2O4S — CID 125058669

IUPAC4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)COc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H30N2O4S/c1-19-9-8-10-20(2)25(19)28(33(4,30)31)17-22-13-15-23(16-14-22)26(29)27-21(3)18-32-24-11-6-5-7-12-24/h5-16,21H,17-18H2,1-4H3,(H,27,29)/t21-/m1/s1
InChIKeyVHAKUZUIKXPABK-OAQYLSRUSA-N
MW466.60 g/mol
LogP4.47
Rot. Bonds9

About 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide

4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide (PubChem CID 125058669) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
PubChem CID125058669
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)COc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H30N2O4S/c1-19-9-8-10-20(2)25(19)28(33(4,30)31)17-22-13-15-23(16-14-22)26(29)27-21(3)18-32-24-11-6-5-7-12-24/h5-16,21H,17-18H2,1-4H3,(H,27,29)/t21-/m1/s1
InChIKeyVHAKUZUIKXPABK-OAQYLSRUSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058712
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
CID 133161598
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287240
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-fluorophenyl)benzamide
CID 53288058
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-prop-2-enylbenzamide
CID 53287988
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
4-[benzenesulfonyl(ethyl)amino]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125043112
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191712
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
N-(4-carbamoylphenyl)-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100600620
4-[(2-methylimidazol-1-yl)methyl]-N-(1-phenoxypropan-2-yl)benzamide
CID 133220620

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
The IUPAC name of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide (CID 125058669) is 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide.
What is the SMILES notation for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
The canonical SMILES for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide is Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)COc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
The InChIKey is VHAKUZUIKXPABK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-19-9-8-10-20(2)25(19)28(33(4,30)31)17-22-13-15-23(16-14-22)26(29)27-21(3)18-32-24-11-6-5-7-12-24/h5-16,21H,17-18H2,1-4H3,(H,27,29)/t21-/m1/s1.
What are the key properties of 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide has a molecular weight of 466.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide is sourced from PubChem (CID 125058669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).