(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

C20H25FN2O5S — CID 125052859

IUPAC(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25FN2O5S/c1-13(18-12-17(27-3)10-11-19(18)28-4)22-20(24)14(2)23(29(5,25)26)16-8-6-15(21)7-9-16/h6-14H,1-5H3,(H,22,24)/t13-,14-/m0/s1
InChIKeyHUWPPKGFJIYJJE-KBPBESRZSA-N
MW424.49 g/mol
LogP2.87
Rot. Bonds8

About (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 125052859) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID125052859
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25FN2O5S/c1-13(18-12-17(27-3)10-11-19(18)28-4)22-20(24)14(2)23(29(5,25)26)16-8-6-15(21)7-9-16/h6-14H,1-5H3,(H,22,24)/t13-,14-/m0/s1
InChIKeyHUWPPKGFJIYJJE-KBPBESRZSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133262204
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 125064126
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125059418
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133162977
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 100641711
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 125057636
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 133160162
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 100627065
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044125
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 125052859) is (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is HUWPPKGFJIYJJE-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-13(18-12-17(27-3)10-11-19(18)28-4)22-20(24)14(2)23(29(5,25)26)16-8-6-15(21)7-9-16/h6-14H,1-5H3,(H,22,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 424.49 g/mol, XLogP of 2.87, 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-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125052859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).