(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C28H34N2O5S — CID 99951886

IUPAC(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H34N2O5S/c1-20(2)19-27(22-11-15-24(34-4)16-12-22)29-28(31)21(3)30(36(5,32)33)23-13-17-26(18-14-23)35-25-9-7-6-8-10-25/h6-18,20-21,27H,19H2,1-5H3,(H,29,31)/t21-,27-/m1/s1
InChIKeyUJYWDYXOLJNWHT-JIPXPUAJSA-N
MW510.66 g/mol
LogP5.55
Rot. Bonds11

About (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 99951886) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID99951886
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H34N2O5S/c1-20(2)19-27(22-11-15-24(34-4)16-12-22)29-28(31)21(3)30(36(5,32)33)23-13-17-26(18-14-23)35-25-9-7-6-8-10-25/h6-18,20-21,27H,19H2,1-5H3,(H,29,31)/t21-,27-/m1/s1
InChIKeyUJYWDYXOLJNWHT-JIPXPUAJSA-N
XLogP5.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951888
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681615
(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681618
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28567008
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132670809
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28578676
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125057326
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
N-[1-(3,4-dimethylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132665796
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 99951886) is (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is UJYWDYXOLJNWHT-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-20(2)19-27(22-11-15-24(34-4)16-12-22)29-28(31)21(3)30(36(5,32)33)23-13-17-26(18-14-23)35-25-9-7-6-8-10-25/h6-18,20-21,27H,19H2,1-5H3,(H,29,31)/t21-,27-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 510.66 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 99951886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).