(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide

C20H26N2O5S — CID 28573177

IUPAC(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H26N2O5S/c1-14(16-11-12-18(26-3)19(13-16)27-4)21-20(23)15(2)22(28(5,24)25)17-9-7-6-8-10-17/h6-15H,1-5H3,(H,21,23)/t14-,15-/m0/s1
InChIKeySLCAHBUWKJMQDR-GJZGRUSLSA-N
MW406.50 g/mol
LogP2.74
Rot. Bonds8

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

(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 28573177) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID28573177
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H26N2O5S/c1-14(16-11-12-18(26-3)19(13-16)27-4)21-20(23)15(2)22(28(5,24)25)17-9-7-6-8-10-17/h6-15H,1-5H3,(H,21,23)/t14-,15-/m0/s1
InChIKeySLCAHBUWKJMQDR-GJZGRUSLSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 99948303
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125087700
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1003077
(2R)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28634282
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 92684693
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 132662723
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide (CID 28573177) is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide is COc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is SLCAHBUWKJMQDR-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14(16-11-12-18(26-3)19(13-16)27-4)21-20(23)15(2)22(28(5,24)25)17-9-7-6-8-10-17/h6-15H,1-5H3,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 406.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 28573177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).