N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide

C21H24F3NO5S2 — CID 140639013

IUPACN-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(S(C)(=O)=O)c1CCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO5S2/c1-14(26)25-18-9-6-10-19(31(4,27)28)17(18)11-12-20(2,3)32(29,30)16-8-5-7-15(13-16)21(22,23)24/h5-10,13H,11-12H2,1-4H3,(H,25,26)
InChIKeyQFUWMKDJOGGLAZ-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.25
Rot. Bonds7

About N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide

N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide (PubChem CID 140639013) has the molecular formula C21H24F3NO5S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide
PubChem CID140639013
Molecular FormulaC21H24F3NO5S2
Molecular Weight491.55 g/mol
Exact Mass491.10
IUPAC NameN-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(S(C)(=O)=O)c1CCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO5S2/c1-14(26)25-18-9-6-10-19(31(4,27)28)17(18)11-12-20(2,3)32(29,30)16-8-5-7-15(13-16)21(22,23)24/h5-10,13H,11-12H2,1-4H3,(H,25,26)
InChIKeyQFUWMKDJOGGLAZ-UHFFFAOYSA-N
XLogP4.25
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 88932700
1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
CID 90101230
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
N-(2-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 55487840
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
CID 88932795
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
CID 90100360
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 90100115

Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide?
The IUPAC name of N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide (CID 140639013) is N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide.
What is the SMILES notation for N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide?
The canonical SMILES for N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide is CC(=O)Nc1cccc(S(C)(=O)=O)c1CCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide?
The InChIKey is QFUWMKDJOGGLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S2/c1-14(26)25-18-9-6-10-19(31(4,27)28)17(18)11-12-20(2,3)32(29,30)16-8-5-7-15(13-16)21(22,23)24/h5-10,13H,11-12H2,1-4H3,(H,25,26).
What are the key properties of N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide?
N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide has a molecular weight of 491.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide is sourced from PubChem (CID 140639013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).