N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide

C25H23F4NO5S2 — CID 175141161

IUPACN-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide
SMILESCC(C)(F)C(CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F4NO5S2/c1-24(2,26)22(23(31)18-13-15-19(16-14-18)25(27,28)29)17-30(36(32,33)20-9-5-3-6-10-20)37(34,35)21-11-7-4-8-12-21/h3-16,22H,17H2,1-2H3
InChIKeyLUDFDYPFEHOQHF-UHFFFAOYSA-N
MW557.59 g/mol
LogP5.33
Rot. Bonds9

About N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide (PubChem CID 175141161) has the molecular formula C25H23F4NO5S2 and a molecular weight of 557.59 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide
PubChem CID175141161
Molecular FormulaC25H23F4NO5S2
Molecular Weight557.59 g/mol
Exact Mass557.10
IUPAC NameN-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide
SMILESCC(C)(F)C(CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F4NO5S2/c1-24(2,26)22(23(31)18-13-15-19(16-14-18)25(27,28)29)17-30(36(32,33)20-9-5-3-6-10-20)37(34,35)21-11-7-4-8-12-21/h3-16,22H,17H2,1-2H3
InChIKeyLUDFDYPFEHOQHF-UHFFFAOYSA-N
XLogP5.33
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide
CID 175394247
2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 163366185
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666
1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
CID 175394402
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 71464436
N-methoxy-N-phenyl-4-(trifluoromethyl)benzenesulfonamide
CID 166448950
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide (CID 175141161) is N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide is CC(C)(F)C(CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide?
The InChIKey is LUDFDYPFEHOQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO5S2/c1-24(2,26)22(23(31)18-13-15-19(16-14-18)25(27,28)29)17-30(36(32,33)20-9-5-3-6-10-20)37(34,35)21-11-7-4-8-12-21/h3-16,22H,17H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide has a molecular weight of 557.59 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide is sourced from PubChem (CID 175141161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).