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

C26H38N2O4S — CID 125082584

IUPAC(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H38N2O4S/c1-10-23(28(33(9,30)31)24-13-17(4)11-12-18(24)5)26(29)27-20(7)22-15-21(16(2)3)25(32-8)14-19(22)6/h11-16,20,23H,10H2,1-9H3,(H,27,29)/t20-,23-/m1/s1
InChIKeyLIUANWQUPNVBQG-NFBKMPQASA-N
MW474.67 g/mol
LogP5.17
Rot. Bonds9

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

(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 125082584) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
PubChem CID125082584
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H38N2O4S/c1-10-23(28(33(9,30)31)24-13-17(4)11-12-18(24)5)26(29)27-20(7)22-15-21(16(2)3)25(32-8)14-19(22)6/h11-16,20,23H,10H2,1-9H3,(H,27,29)/t20-,23-/m1/s1
InChIKeyLIUANWQUPNVBQG-NFBKMPQASA-N
XLogP5.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125087716
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133217428
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125085735
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220295
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133186537
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186558
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186237
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 99131220
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 125054340

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide (CID 125082584) is (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is CC[C@H](C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
The InChIKey is LIUANWQUPNVBQG-NFBKMPQASA-N. The full InChI is InChI=1S/C26H38N2O4S/c1-10-23(28(33(9,30)31)24-13-17(4)11-12-18(24)5)26(29)27-20(7)22-15-21(16(2)3)25(32-8)14-19(22)6/h11-16,20,23H,10H2,1-9H3,(H,27,29)/t20-,23-/m1/s1.
What are the key properties of (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide?
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 474.67 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 125082584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).