N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide

C16H20F3NO3S2 — CID 53328573

IUPACN-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide
SMILESCCSCCNC(=O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C16H20F3NO3S2/c1-2-24-11-10-20-14(21)15(8-3-9-15)25(22,23)13-6-4-12(5-7-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyCMYGWIKWEZXEHI-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.27
Rot. Bonds7

About N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide

N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide (PubChem CID 53328573) has the molecular formula C16H20F3NO3S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide
PubChem CID53328573
Molecular FormulaC16H20F3NO3S2
Molecular Weight395.47 g/mol
Exact Mass395.08
IUPAC NameN-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide
SMILESCCSCCNC(=O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C16H20F3NO3S2/c1-2-24-11-10-20-14(21)15(8-3-9-15)25(22,23)13-6-4-12(5-7-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyCMYGWIKWEZXEHI-UHFFFAOYSA-N
XLogP3.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 67991885
1-(4-chlorophenyl)sulfonyl-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 78840798
1-(4-chlorophenyl)sulfonyl-N-[3-(methylamino)propyl]cyclopentane-1-carboxamide
CID 119430175
N-hydroxy-1-methyl-4-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]sulfonylpiperidine-4-carboxamide
CID 59966497
N-(2-ethylsulfanylethyl)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 2801233
N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 22485386
1-(4-chlorophenyl)sulfonyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclopentane-1-carboxamide
CID 55970560
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119626480
1-(4-chlorophenyl)sulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 67043751
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylcyclobutane-1-carboxamide
CID 95140166
3-[[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237490
1-(4-methylphenyl)sulfonyl-N-(1H-pyrazol-5-ylmethyl)cyclobutane-1-carboxamide
CID 51096709

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide (CID 53328573) is N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide is CCSCCNC(=O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide?
The InChIKey is CMYGWIKWEZXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3S2/c1-2-24-11-10-20-14(21)15(8-3-9-15)25(22,23)13-6-4-12(5-7-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3,(H,20,21).
What are the key properties of N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide?
N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 53328573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).