(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C24H34N2O4S — CID 28567008

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H34N2O4S/c1-16(2)14-23(20-9-12-22(30-6)13-10-20)25-24(27)19(5)26(31(7,28)29)21-11-8-17(3)18(4)15-21/h8-13,15-16,19,23H,14H2,1-7H3,(H,25,27)/t19-,23+/m1/s1
InChIKeyNAJYDMXZHJBEEF-XXBNENTESA-N
MW446.61 g/mol
LogP4.37
Rot. Bonds9

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 28567008) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID28567008
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H34N2O4S/c1-16(2)14-23(20-9-12-22(30-6)13-10-20)25-24(27)19(5)26(31(7,28)29)21-11-8-17(3)18(4)15-21/h8-13,15-16,19,23H,14H2,1-7H3,(H,25,27)/t19-,23+/m1/s1
InChIKeyNAJYDMXZHJBEEF-XXBNENTESA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28578676
N-[1-(3,4-dimethylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132665796
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132670809
(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951888
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951886
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057710
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
2-(3,4-dimethylphenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132655454
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 28567008) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is NAJYDMXZHJBEEF-XXBNENTESA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-16(2)14-23(20-9-12-22(30-6)13-10-20)25-24(27)19(5)26(31(7,28)29)21-11-8-17(3)18(4)15-21/h8-13,15-16,19,23H,14H2,1-7H3,(H,25,27)/t19-,23+/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 446.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 28567008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).