(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

C21H28N2O6S — CID 92677922

IUPAC(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O6S/c1-6-29-18-10-8-17(9-11-18)23(30(5,25)26)15(2)21(24)22-14-16-7-12-19(27-3)20(13-16)28-4/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyOEAKFMDBENCEQV-HNNXBMFYSA-N
MW436.53 g/mol
LogP2.57
Rot. Bonds10

About (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 92677922) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID92677922
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O6S/c1-6-29-18-10-8-17(9-11-18)23(30(5,25)26)15(2)21(24)22-14-16-7-12-19(27-3)20(13-16)28-4/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyOEAKFMDBENCEQV-HNNXBMFYSA-N
XLogP2.57
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
(2S)-N-[(3-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94013320
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylpropanamide
CID 43907861
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132671453
2-(4-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218780
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132659326
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 133201978
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 43872765
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333410
(2R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92677455

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 92677922) is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is OEAKFMDBENCEQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-6-29-18-10-8-17(9-11-18)23(30(5,25)26)15(2)21(24)22-14-16-7-12-19(27-3)20(13-16)28-4/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 436.53 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 92677922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).