(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide

C22H30N2O4S — CID 30387919

IUPAC(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-16(2)15-21(18-11-13-20(28-4)14-12-18)23-22(25)17(3)24(29(5,26)27)19-9-7-6-8-10-19/h6-14,16-17,21H,15H2,1-5H3,(H,23,25)/t17-,21+/m0/s1
InChIKeyHXJGQTCGCPOFIV-LAUBAEHRSA-N
MW418.56 g/mol
LogP3.75
Rot. Bonds9

About (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 30387919) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID30387919
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-16(2)15-21(18-11-13-20(28-4)14-12-18)23-22(25)17(3)24(29(5,26)27)19-9-7-6-8-10-19/h6-14,16-17,21H,15H2,1-5H3,(H,23,25)/t17-,21+/m0/s1
InChIKeyHXJGQTCGCPOFIV-LAUBAEHRSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951886
(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951888
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132670809
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28567008
(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
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28578676
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 93486515
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide (CID 30387919) is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is HXJGQTCGCPOFIV-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16(2)15-21(18-11-13-20(28-4)14-12-18)23-22(25)17(3)24(29(5,26)27)19-9-7-6-8-10-19/h6-14,16-17,21H,15H2,1-5H3,(H,23,25)/t17-,21+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 30387919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).