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

C21H27FN2O3S — CID 99132848

IUPAC(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H27FN2O3S/c1-5-18(16-13-11-15(3)12-14-16)23-21(25)19(6-2)24(28(4,26)27)20-10-8-7-9-17(20)22/h7-14,18-19H,5-6H2,1-4H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyTXLGMXTWMUIDCQ-OALUTQOASA-N
MW406.52 g/mol
LogP3.95
Rot. Bonds8

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

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide (PubChem CID 99132848) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
PubChem CID99132848
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H27FN2O3S/c1-5-18(16-13-11-15(3)12-14-16)23-21(25)19(6-2)24(28(4,26)27)20-10-8-7-9-17(20)22/h7-14,18-19H,5-6H2,1-4H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyTXLGMXTWMUIDCQ-OALUTQOASA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 99132849
(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-methoxyphenyl)propyl]butanamide
CID 99132853
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125083737
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132835
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 94012383
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide?
The IUPAC name of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide (CID 99132848) is (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide?
The canonical SMILES for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide is CC[C@H](NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide?
The InChIKey is TXLGMXTWMUIDCQ-OALUTQOASA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-5-18(16-13-11-15(3)12-14-16)23-21(25)19(6-2)24(28(4,26)27)20-10-8-7-9-17(20)22/h7-14,18-19H,5-6H2,1-4H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide?
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide has a molecular weight of 406.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]butanamide is sourced from PubChem (CID 99132848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).