3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide

C13H13ClF6N2O3S2 — CID 112842777

IUPAC3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCCSC(F)(F)F
InChIInChI=1S/C13H13ClF6N2O3S2/c14-10-2-1-8(7-9(10)12(15,16)17)27(24,25)22-4-3-11(23)21-5-6-26-13(18,19)20/h1-2,7,22H,3-6H2,(H,21,23)
InChIKeyQYHZVOYZXOIJGC-UHFFFAOYSA-N
MW458.83 g/mol
LogP3.40
Rot. Bonds8

About 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide

3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide (PubChem CID 112842777) has the molecular formula C13H13ClF6N2O3S2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
PubChem CID112842777
Molecular FormulaC13H13ClF6N2O3S2
Molecular Weight458.83 g/mol
Exact Mass458.00
IUPAC Name3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCCSC(F)(F)F
InChIInChI=1S/C13H13ClF6N2O3S2/c14-10-2-1-8(7-9(10)12(15,16)17)27(24,25)22-4-3-11(23)21-5-6-26-13(18,19)20/h1-2,7,22H,3-6H2,(H,21,23)
InChIKeyQYHZVOYZXOIJGC-UHFFFAOYSA-N
XLogP3.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 51147527
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806518
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(N-methylanilino)ethyl]propanamide
CID 55447360
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-hydroxy-2-phenylethyl)propanamide
CID 55457674
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2,5-dichlorophenyl)propanamide
CID 4843823
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 24639635
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[4-(difluoromethoxy)phenyl]propanamide
CID 26800761
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]propanamide
CID 55637530
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
4-chloro-N-[3-oxo-3-[2-(pyridine-2-carbonyl)hydrazinyl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 27661736

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
The IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide (CID 112842777) is 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide is O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCCSC(F)(F)F.
What is the InChIKey of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
The InChIKey is QYHZVOYZXOIJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF6N2O3S2/c14-10-2-1-8(7-9(10)12(15,16)17)27(24,25)22-4-3-11(23)21-5-6-26-13(18,19)20/h1-2,7,22H,3-6H2,(H,21,23).
What are the key properties of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide has a molecular weight of 458.83 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 112842777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).