(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

C20H26N2O5S — CID 94012081

IUPAC(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O5S/c1-14(16-6-10-18(26-3)11-7-16)21-20(23)15(2)22(28(5,24)25)17-8-12-19(27-4)13-9-17/h6-15H,1-5H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyDOMISMXPJSPJCK-CABCVRRESA-N
MW406.50 g/mol
LogP2.74
Rot. Bonds8

About (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 94012081) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
PubChem CID94012081
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O5S/c1-14(16-6-10-18(26-3)11-7-16)21-20(23)15(2)22(28(5,24)25)17-8-12-19(27-4)13-9-17/h6-15H,1-5H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyDOMISMXPJSPJCK-CABCVRRESA-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

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012175
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92671594
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 132673413
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 132673428
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 28633347
(2R)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 99132688
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
N-(1-hydrazinyl-1-oxopropan-2-yl)-N-(4-methoxyphenyl)methanesulfonamide
CID 91671599
(2S)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486888
(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486883
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125086281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide (CID 94012081) is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide is COc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is DOMISMXPJSPJCK-CABCVRRESA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-14(16-6-10-18(26-3)11-7-16)21-20(23)15(2)22(28(5,24)25)17-8-12-19(27-4)13-9-17/h6-15H,1-5H3,(H,21,23)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]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)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 94012081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).