(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide

C21H27FN2O4S — CID 125044200

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S/c1-5-20(21(25)23-15(3)16-7-9-17(22)10-8-16)24(29(4,26)27)18-11-13-19(14-12-18)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,25)/t15-,20+/m1/s1
InChIKeyMDQSTVUOFHUBEC-QRWLVFNGSA-N
MW422.52 g/mol
LogP3.65
Rot. Bonds9

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide (PubChem CID 125044200) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
PubChem CID125044200
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S/c1-5-20(21(25)23-15(3)16-7-9-17(22)10-8-16)24(29(4,26)27)18-11-13-19(14-12-18)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,25)/t15-,20+/m1/s1
InChIKeyMDQSTVUOFHUBEC-QRWLVFNGSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697
(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 94027434
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
N-[1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132663188
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
CID 94027641
(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92671594
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide (CID 125044200) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide is CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc(F)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
The InChIKey is MDQSTVUOFHUBEC-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-5-20(21(25)23-15(3)16-7-9-17(22)10-8-16)24(29(4,26)27)18-11-13-19(14-12-18)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,25)/t15-,20+/m1/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide has a molecular weight of 422.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 125044200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).