(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide

C21H27FN2O4S — CID 99132853

IUPAC(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27FN2O4S/c1-5-18(15-11-13-16(28-3)14-12-15)23-21(25)19(6-2)24(29(4,26)27)20-10-8-7-9-17(20)22/h7-14,18-19H,5-6H2,1-4H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyWIVYLWKIIWHHNS-MOPGFXCFSA-N
MW422.52 g/mol
LogP3.65
Rot. Bonds9

About (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide (PubChem CID 99132853) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
PubChem CID99132853
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27FN2O4S/c1-5-18(15-11-13-16(28-3)14-12-15)23-21(25)19(6-2)24(29(4,26)27)20-10-8-7-9-17(20)22/h7-14,18-19H,5-6H2,1-4H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyWIVYLWKIIWHHNS-MOPGFXCFSA-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

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
CID 99132848
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 99132849
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 99132754
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
CID 94027641
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 99131938
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125083737
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94019997
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
(2S)-2-(2-fluorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
The IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide (CID 99132853) is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
The canonical SMILES for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide is CC[C@@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
The InChIKey is WIVYLWKIIWHHNS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-5-18(15-11-13-16(28-3)14-12-15)23-21(25)19(6-2)24(29(4,26)27)20-10-8-7-9-17(20)22/h7-14,18-19H,5-6H2,1-4H3,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]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-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide is sourced from PubChem (CID 99132853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).