(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide

C21H28N2O3S — CID 92675455

IUPAC(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-14-7-9-19(10-8-14)17(4)22-21(24)18(5)23(27(6,25)26)20-12-15(2)11-16(3)13-20/h7-13,17-18H,1-6H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyDURZBHZOOLMHHJ-ROUUACIJSA-N
MW388.53 g/mol
LogP3.64
Rot. Bonds6

About (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide (PubChem CID 92675455) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
PubChem CID92675455
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-14-7-9-19(10-8-14)17(4)22-21(24)18(5)23(27(6,25)26)20-12-15(2)11-16(3)13-20/h7-13,17-18H,1-6H3,(H,22,24)/t17-,18-/m0/s1
InChIKeyDURZBHZOOLMHHJ-ROUUACIJSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43905617
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 125052137
(2R)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28634282
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 94012957
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 99948303
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132658890
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 92674367
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012175
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125072391
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 133165715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide (CID 92675455) is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide is Cc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide?
The InChIKey is DURZBHZOOLMHHJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14-7-9-19(10-8-14)17(4)22-21(24)18(5)23(27(6,25)26)20-12-15(2)11-16(3)13-20/h7-13,17-18H,1-6H3,(H,22,24)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide?
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide has a molecular weight of 388.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 92675455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).