(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide

C20H26N2O4S — CID 125054358

IUPAC(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H26N2O4S/c1-5-18(22(27(4,24)25)16-11-7-6-8-12-16)20(23)21-15(2)17-13-9-10-14-19(17)26-3/h6-15,18H,5H2,1-4H3,(H,21,23)/t15-,18+/m1/s1
InChIKeySNTIICXGHADAJH-QAPCUYQASA-N
MW390.51 g/mol
LogP3.12
Rot. Bonds8

About (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide

(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 125054358) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID125054358
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H26N2O4S/c1-5-18(22(27(4,24)25)16-11-7-6-8-12-16)20(23)21-15(2)17-13-9-10-14-19(17)26-3/h6-15,18H,5H2,1-4H3,(H,21,23)/t15-,18+/m1/s1
InChIKeySNTIICXGHADAJH-QAPCUYQASA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]butanamide
CID 125051954
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
2-(4-ethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 133161659
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 100627065
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125081985
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629
N-[1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133251712
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 133160162
(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide (CID 125054358) is (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is SNTIICXGHADAJH-QAPCUYQASA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-5-18(22(27(4,24)25)16-11-7-6-8-12-16)20(23)21-15(2)17-13-9-10-14-19(17)26-3/h6-15,18H,5H2,1-4H3,(H,21,23)/t15-,18+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide?
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 390.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125054358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).