(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide

C21H28N2O4S — CID 125044091

IUPAC(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(C)ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S/c1-14-10-11-15(2)20(12-14)16(3)22-21(24)17(4)23(28(6,25)26)18-8-7-9-19(13-18)27-5/h7-13,16-17H,1-6H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyASCMNIRHSOKVBL-SJORKVTESA-N
MW404.53 g/mol
LogP3.34
Rot. Bonds7

About (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125044091) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID125044091
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(C)ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S/c1-14-10-11-15(2)20(12-14)16(3)22-21(24)17(4)23(28(6,25)26)18-8-7-9-19(13-18)27-5/h7-13,16-17H,1-6H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyASCMNIRHSOKVBL-SJORKVTESA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132793
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125059418
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 100641711
N-(2,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132656635
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 132672819
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125083726
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044125
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
N-benzhydryl-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132671548
2-(3-methoxy-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]propanamide
CID 132670775
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 125054340

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide (CID 125044091) is (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide is COc1cccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(C)ccc2C)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is ASCMNIRHSOKVBL-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-10-11-15(2)20(12-14)16(3)22-21(24)17(4)23(28(6,25)26)18-8-7-9-19(13-18)27-5/h7-13,16-17H,1-6H3,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 404.53 g/mol, XLogP of 3.34, 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-(3-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125044091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).