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

C26H30N2O4S — CID 92674290

IUPACN-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCC(C)C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C26H30N2O4S/c1-20(2)18-25(21-10-6-4-7-11-21)27-26(29)19-28(33(3,30)31)22-14-16-24(17-15-22)32-23-12-8-5-9-13-23/h4-17,20,25H,18-19H2,1-3H3,(H,27,29)/t25-/m0/s1
InChIKeyDWRQNVLFZOWGNN-VWLOTQADSA-N
MW466.60 g/mol
LogP5.15
Rot. Bonds10

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

N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (PubChem CID 92674290) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
PubChem CID92674290
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
SMILESCC(C)C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C26H30N2O4S/c1-20(2)18-25(21-10-6-4-7-11-21)27-26(29)19-28(33(3,30)31)22-14-16-24(17-15-22)32-23-12-8-5-9-13-23/h4-17,20,25H,18-19H2,1-3H3,(H,27,29)/t25-/m0/s1
InChIKeyDWRQNVLFZOWGNN-VWLOTQADSA-N
XLogP5.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1-phenylpropyl]acetamide
CID 92681417
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
N-[(2S)-3-methylbutan-2-yl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 100563560
N-(3-methylbutan-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133243120
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43915575
N-[(2S)-butan-2-yl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 2271012
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30380028
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43896190
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 38014585

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The IUPAC name of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (CID 92674290) is N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The canonical SMILES for N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is CC(C)C[C@H](NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
The InChIKey is DWRQNVLFZOWGNN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-20(2)18-25(21-10-6-4-7-11-21)27-26(29)19-28(33(3,30)31)22-14-16-24(17-15-22)32-23-12-8-5-9-13-23/h4-17,20,25H,18-19H2,1-3H3,(H,27,29)/t25-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 466.60 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 92674290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).