(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C22H30N2O5S — CID 125057710

IUPAC(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H30N2O5S/c1-7-20(17-8-13-21(29-5)15(2)14-17)23-22(25)16(3)24(30(6,26)27)18-9-11-19(28-4)12-10-18/h8-14,16,20H,7H2,1-6H3,(H,23,25)/t16-,20-/m0/s1
InChIKeyKPFXUCIHYSSVLS-JXFKEZNVSA-N
MW434.56 g/mol
LogP3.43
Rot. Bonds9

About (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125057710) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID125057710
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H30N2O5S/c1-7-20(17-8-13-21(29-5)15(2)14-17)23-22(25)16(3)24(30(6,26)27)18-9-11-19(28-4)12-10-18/h8-14,16,20H,7H2,1-6H3,(H,23,25)/t16-,20-/m0/s1
InChIKeyKPFXUCIHYSSVLS-JXFKEZNVSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132665796
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125057264
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133163771
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125057326
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681615
(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681618
(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125048969
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100677761
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]propanamide
CID 132670159

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 125057710) is (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is CC[C@H](NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is KPFXUCIHYSSVLS-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-7-20(17-8-13-21(29-5)15(2)14-17)23-22(25)16(3)24(30(6,26)27)18-9-11-19(28-4)12-10-18/h8-14,16,20H,7H2,1-6H3,(H,23,25)/t16-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 434.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125057710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).