2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C22H30N2O4S — CID 99952985

IUPAC2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-17(2)14-21(19-8-6-5-7-9-19)23-22(25)16-28-20-12-10-18(11-13-20)15-24(3)29(4,26)27/h5-13,17,21H,14-16H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyGDQALGIAXMYDCV-NRFANRHFSA-N
MW418.56 g/mol
LogP3.36
Rot. Bonds10

About 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 99952985) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID99952985
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-17(2)14-21(19-8-6-5-7-9-19)23-22(25)16-28-20-12-10-18(11-13-20)15-24(3)29(4,26)27/h5-13,17,21H,14-16H2,1-4H3,(H,23,25)/t21-/m0/s1
InChIKeyGDQALGIAXMYDCV-NRFANRHFSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(3-methyl-1-phenylbutyl)acetamide
CID 132947658
2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 92684457
2-(4-tert-butylphenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92685438
2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 46778633
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94027893
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263
2-(2-methoxyphenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28958838
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92674290
N-(3-methyl-1-phenylbutyl)-2-phenylmethoxyacetamide
CID 55371721
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8510915
N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 43907434
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43915575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 99952985) is 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@H](NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is GDQALGIAXMYDCV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-17(2)14-21(19-8-6-5-7-9-19)23-22(25)16-28-20-12-10-18(11-13-20)15-24(3)29(4,26)27/h5-13,17,21H,14-16H2,1-4H3,(H,23,25)/t21-/m0/s1.
What are the key properties of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 99952985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).