(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide

C22H30N2O5S — CID 125044290

IUPAC(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H30N2O5S/c1-14-8-10-19(15(2)12-14)16(3)23-22(25)17(4)24(30(7,26)27)18-9-11-20(28-5)21(13-18)29-6/h8-13,16-17H,1-7H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyWYXNQFAYSJPKLJ-SJORKVTESA-N
MW434.56 g/mol
LogP3.35
Rot. Bonds8

About (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide

(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide (PubChem CID 125044290) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
PubChem CID125044290
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H30N2O5S/c1-14-8-10-19(15(2)12-14)16(3)23-22(25)17(4)24(30(7,26)27)18-9-11-20(28-5)21(13-18)29-6/h8-13,16-17H,1-7H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyWYXNQFAYSJPKLJ-SJORKVTESA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(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
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 132672818
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 100641711
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125087700
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide (CID 125044290) is (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide is COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is WYXNQFAYSJPKLJ-SJORKVTESA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14-8-10-19(15(2)12-14)16(3)23-22(25)17(4)24(30(7,26)27)18-9-11-20(28-5)21(13-18)29-6/h8-13,16-17H,1-7H3,(H,23,25)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide?
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 434.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 125044290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).