4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide

C26H38N2O4S — CID 133186537

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
SMILESCOc1cc(C)c(C(C)NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C26H38N2O4S/c1-17(2)22-16-23(20(5)15-25(22)32-7)21(6)27-26(29)10-9-13-28(33(8,30)31)24-14-18(3)11-12-19(24)4/h11-12,14-17,21H,9-10,13H2,1-8H3,(H,27,29)
InChIKeyJSJSLNLOVQGDCL-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.17
Rot. Bonds10

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 133186537) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
PubChem CID133186537
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
SMILESCOc1cc(C)c(C(C)NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C26H38N2O4S/c1-17(2)22-16-23(20(5)15-25(22)32-7)21(6)27-26(29)10-9-13-28(33(8,30)31)24-14-18(3)11-12-19(24)4/h11-12,14-17,21H,9-10,13H2,1-8H3,(H,27,29)
InChIKeyJSJSLNLOVQGDCL-UHFFFAOYSA-N
XLogP5.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125087150
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133217446
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186558
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186237
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125082584
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (CID 133186537) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is COc1cc(C)c(C(C)NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1C(C)C.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
The InChIKey is JSJSLNLOVQGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-17(2)22-16-23(20(5)15-25(22)32-7)21(6)27-26(29)10-9-13-28(33(8,30)31)24-14-18(3)11-12-19(24)4/h11-12,14-17,21H,9-10,13H2,1-8H3,(H,27,29).
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 474.67 g/mol, XLogP of 5.17, 10 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)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 133186537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).