N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide

C23H20F4N2O6S2 — CID 58651375

IUPACN-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(/C(=N\O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H20F4N2O6S2/c1-14(29-36(2,31)32)15-7-9-16(10-8-15)22(28-30)18-12-11-17(35-23(25,26)27)13-21(18)37(33,34)20-6-4-3-5-19(20)24/h3-14,29-30H,1-2H3/b28-22+/t14-/m0/s1
InChIKeyHBELFTXOKFFAMV-MOUZGGBRSA-N
MW560.55 g/mol
LogP4.39
Rot. Bonds8

About N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide

N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide (PubChem CID 58651375) has the molecular formula C23H20F4N2O6S2 and a molecular weight of 560.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide
PubChem CID58651375
Molecular FormulaC23H20F4N2O6S2
Molecular Weight560.55 g/mol
Exact Mass560.07
IUPAC NameN-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(/C(=N\O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H20F4N2O6S2/c1-14(29-36(2,31)32)15-7-9-16(10-8-15)22(28-30)18-12-11-17(35-23(25,26)27)13-21(18)37(33,34)20-6-4-3-5-19(20)24/h3-14,29-30H,1-2H3/b28-22+/t14-/m0/s1
InChIKeyHBELFTXOKFFAMV-MOUZGGBRSA-N
XLogP4.39
TPSA122.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
CID 10345941
1,1,1-trifluoro-N-[1-[4-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethyl)phenyl]sulfonylphenyl]ethyl]methanesulfonamide
CID 21035180
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 34112734
N-[(1S)-1-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 81363887
N-[1-[4-[5-chloro-1-(2-fluorophenyl)sulfonylindole-2-carbonyl]phenyl]ethyl]methanesulfonamide
CID 10007321
N-[1-(3,4-difluorophenyl)ethyl]methanesulfonamide
CID 47121816
N-[1-(4-propan-2-yloxyphenyl)ethyl]methanesulfonamide
CID 47319168
N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine
CID 21035279
[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
CID 174576553
N-(1-naphthalen-2-ylethyl)methanesulfonamide
CID 3715918
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide (CID 58651375) is N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide is C[C@H](NS(C)(=O)=O)c1ccc(/C(=N\O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is HBELFTXOKFFAMV-MOUZGGBRSA-N. The full InChI is InChI=1S/C23H20F4N2O6S2/c1-14(29-36(2,31)32)15-7-9-16(10-8-15)22(28-30)18-12-11-17(35-23(25,26)27)13-21(18)37(33,34)20-6-4-3-5-19(20)24/h3-14,29-30H,1-2H3/b28-22+/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 560.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(E)-C-[2-(2-fluorophenyl)sulfonyl-4-(trifluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 58651375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).