(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide

C22H30N2O4S — CID 125044225

IUPAC(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(C)cc1N([C@@H](C)C(=O)N[C@H](C)c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-14-8-10-16(3)19(12-14)17(4)23-22(25)18(5)24(29(7,26)27)20-13-15(2)9-11-21(20)28-6/h8-13,17-18H,1-7H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyOWJMJYDKVDUGFI-MSOLQXFVSA-N
MW418.56 g/mol
LogP3.65
Rot. Bonds7

About (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125044225) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125044225
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(C)cc1N([C@@H](C)C(=O)N[C@H](C)c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-14-8-10-16(3)19(12-14)17(4)23-22(25)18(5)24(29(7,26)27)20-13-15(2)9-11-21(20)28-6/h8-13,17-18H,1-7H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyOWJMJYDKVDUGFI-MSOLQXFVSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 125054340
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125086719
N-[1-(4-fluorophenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132663186
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125082559
N-[1-(4-tert-butylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132673940
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133162977
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044091
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130786
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130784
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide (CID 125044225) is (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide is COc1ccc(C)cc1N([C@@H](C)C(=O)N[C@H](C)c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is OWJMJYDKVDUGFI-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-14-8-10-16(3)19(12-14)17(4)23-22(25)18(5)24(29(7,26)27)20-13-15(2)9-11-21(20)28-6/h8-13,17-18H,1-7H3,(H,23,25)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125044225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).