(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide

C21H28N2O3S — CID 125042187

IUPAC(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-14-7-10-19(11-8-14)23(27(6,25)26)18(5)21(24)22-17(4)20-12-9-15(2)13-16(20)3/h7-13,17-18H,1-6H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyPNVBGAISCCUAIL-MSOLQXFVSA-N
MW388.53 g/mol
LogP3.64
Rot. Bonds6

About (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125042187) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125042187
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S/c1-14-7-10-19(11-8-14)23(27(6,25)26)18(5)21(24)22-17(4)20-12-9-15(2)13-16(20)3/h7-13,17-18H,1-6H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyPNVBGAISCCUAIL-MSOLQXFVSA-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

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 92674367
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 132672818
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
(2R)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 93160057
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132658890
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124550781
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 125042187) is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is PNVBGAISCCUAIL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14-7-10-19(11-8-14)23(27(6,25)26)18(5)21(24)22-17(4)20-12-9-15(2)13-16(20)3/h7-13,17-18H,1-6H3,(H,22,24)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)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)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125042187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).