4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide

C26H30N2O4S — CID 125058712

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)COc3ccccc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H30N2O4S/c1-19-10-11-20(2)25(16-19)28(33(4,30)31)17-22-12-14-23(15-13-22)26(29)27-21(3)18-32-24-8-6-5-7-9-24/h5-16,21H,17-18H2,1-4H3,(H,27,29)/t21-/m1/s1
InChIKeyXINOSPIEPOGHKF-OAQYLSRUSA-N
MW466.60 g/mol
LogP4.47
Rot. Bonds9

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide (PubChem CID 125058712) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
PubChem CID125058712
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)COc3ccccc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H30N2O4S/c1-19-10-11-20(2)25(16-19)28(33(4,30)31)17-22-12-14-23(15-13-22)26(29)27-21(3)18-32-24-8-6-5-7-9-24/h5-16,21H,17-18H2,1-4H3,(H,27,29)/t21-/m1/s1
InChIKeyXINOSPIEPOGHKF-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-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
CID 133161598
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058669
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-ethoxyphenyl)benzamide
CID 53287885
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 125081962
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287290
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287790
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 53287919

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide (CID 125058712) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)COc3ccccc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
The InChIKey is XINOSPIEPOGHKF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-19-10-11-20(2)25(16-19)28(33(4,30)31)17-22-12-14-23(15-13-22)26(29)27-21(3)18-32-24-8-6-5-7-9-24/h5-16,21H,17-18H2,1-4H3,(H,27,29)/t21-/m1/s1.
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide?
4-[(2,5-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-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide is sourced from PubChem (CID 125058712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).