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

C27H30N2O4S — CID 93487520

IUPAC(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H30N2O4S/c1-19(29(34(5,32)33)24-12-7-6-8-13-24)26(31)28-23-11-9-10-21(18-23)25(30)20-14-16-22(17-15-20)27(2,3)4/h6-19H,1-5H3,(H,28,31)/t19-/m1/s1
InChIKeyDQMAXNFGUFTFKS-LJQANCHMSA-N
MW478.61 g/mol
LogP5.01
Rot. Bonds7

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

(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 93487520) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID93487520
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H30N2O4S/c1-19(29(34(5,32)33)24-12-7-6-8-13-24)26(31)28-23-11-9-10-21(18-23)25(30)20-14-16-22(17-15-20)27(2,3)4/h6-19H,1-5H3,(H,28,31)/t19-/m1/s1
InChIKeyDQMAXNFGUFTFKS-LJQANCHMSA-N
XLogP5.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 132630441
(2S)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 92683156
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 43885851
4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide
CID 94013317
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
(2R)-N-(3-acetylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991470
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
methyl 3-[[(2S)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99132598
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1003077
(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 7012255
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide (CID 93487520) is (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide is C[C@H](C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is DQMAXNFGUFTFKS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-19(29(34(5,32)33)24-12-7-6-8-13-24)26(31)28-23-11-9-10-21(18-23)25(30)20-14-16-22(17-15-20)27(2,3)4/h6-19H,1-5H3,(H,28,31)/t19-/m1/s1.
What are the key properties of (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide?
(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 478.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 93487520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).