(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide

C21H28N2O3S — CID 28576351

IUPAC(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CN(C)C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-7-9-19(10-8-15)14-22(5)21(24)18(4)23(27(6,25)26)20-12-16(2)11-17(3)13-20/h7-13,18H,14H2,1-6H3/t18-/m1/s1
InChIKeyXBAHGENBZYMIMI-GOSISDBHSA-N
MW388.53 g/mol
LogP3.42
Rot. Bonds6

About (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide

(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 28576351) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
PubChem CID28576351
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CN(C)C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-7-9-19(10-8-15)14-22(5)21(24)18(4)23(27(6,25)26)20-12-16(2)11-17(3)13-20/h7-13,18H,14H2,1-6H3/t18-/m1/s1
InChIKeyXBAHGENBZYMIMI-GOSISDBHSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methyl-N-[(4-methylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 30388969
N-methyl-N-[(4-methylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 43905083
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 43917021
2-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 46771727
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 99955289
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
(2S)-N-benzyl-N-methyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1322663
(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 92672115
methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate
CID 967747
2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 125052137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide (CID 28576351) is (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CN(C)C(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is XBAHGENBZYMIMI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-7-9-19(10-8-15)14-22(5)21(24)18(4)23(27(6,25)26)20-12-16(2)11-17(3)13-20/h7-13,18H,14H2,1-6H3/t18-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide?
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 388.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 28576351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).