4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide

C26H29FN2O3S — CID 94020257

IUPAC4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H29FN2O3S/c1-19(2)17-25(20-9-5-4-6-10-20)28-26(30)21-13-15-23(16-14-21)29(33(3,31)32)18-22-11-7-8-12-24(22)27/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyWNAFRPZBCZEXSZ-VWLOTQADSA-N
MW468.59 g/mol
LogP5.31
Rot. Bonds9

About 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide

4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide (PubChem CID 94020257) has the molecular formula C26H29FN2O3S and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
PubChem CID94020257
Molecular FormulaC26H29FN2O3S
Molecular Weight468.59 g/mol
Exact Mass468.19
IUPAC Name4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H29FN2O3S/c1-19(2)17-25(20-9-5-4-6-10-20)28-26(30)21-13-15-23(16-14-21)29(33(3,31)32)18-22-11-7-8-12-24(22)27/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1
InChIKeyWNAFRPZBCZEXSZ-VWLOTQADSA-N
XLogP5.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 43907434
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43905761
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217975
N-cyclohexyl-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 53282659
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
4-[benzenesulfonyl(methyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 92646480
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(1-phenylethyl)acetamide
CID 43888656
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
N-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 19062175
N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131464
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide (CID 94020257) is 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide?
The InChIKey is WNAFRPZBCZEXSZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29FN2O3S/c1-19(2)17-25(20-9-5-4-6-10-20)28-26(30)21-13-15-23(16-14-21)29(33(3,31)32)18-22-11-7-8-12-24(22)27/h4-16,19,25H,17-18H2,1-3H3,(H,28,30)/t25-/m0/s1.
What are the key properties of 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide?
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide has a molecular weight of 468.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide is sourced from PubChem (CID 94020257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).