(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

C27H29FN2O4S — CID 92683156

IUPAC(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H29FN2O4S/c1-18(30(35(5,33)34)24-15-13-22(28)14-16-24)26(32)29-23-8-6-7-20(17-23)25(31)19-9-11-21(12-10-19)27(2,3)4/h6-18H,1-5H3,(H,29,32)/t18-/m0/s1
InChIKeyRPLBMRDKLVGLFX-SFHVURJKSA-N
MW496.60 g/mol
LogP5.15
Rot. Bonds7

About (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 92683156) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID92683156
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H29FN2O4S/c1-18(30(35(5,33)34)24-15-13-22(28)14-16-24)26(32)29-23-8-6-7-20(17-23)25(31)19-9-11-21(12-10-19)27(2,3)4/h6-18H,1-5H3,(H,29,32)/t18-/m0/s1
InChIKeyRPLBMRDKLVGLFX-SFHVURJKSA-N
XLogP5.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 93487520
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 43885851
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 132630441
(2R)-N-(3-acetylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991470
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 28580327
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 46778387
N-(3,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 53281549
3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
CID 53288438
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99132598

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 92683156) is (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is RPLBMRDKLVGLFX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-18(30(35(5,33)34)24-15-13-22(28)14-16-24)26(32)29-23-8-6-7-20(17-23)25(31)19-9-11-21(12-10-19)27(2,3)4/h6-18H,1-5H3,(H,29,32)/t18-/m0/s1.
What are the key properties of (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 496.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 92683156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).