N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide

C19H23F3N2O5S — CID 123211969

IUPACN-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N=O)NC(=O)C2CC2)C1
InChIInChI=1S/C19H23F3N2O5S/c1-2-18(30(27,28)14-5-3-4-13(10-14)19(20,21)22)8-9-29-15(11-18)16(24-26)23-17(25)12-6-7-12/h3-5,10,12,15-16H,2,6-9,11H2,1H3,(H,23,25)
InChIKeyIKKYDKBFJOOLMF-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.43
Rot. Bonds7

About N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide

N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide (PubChem CID 123211969) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide
PubChem CID123211969
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC NameN-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N=O)NC(=O)C2CC2)C1
InChIInChI=1S/C19H23F3N2O5S/c1-2-18(30(27,28)14-5-3-4-13(10-14)19(20,21)22)8-9-29-15(11-18)16(24-26)23-17(25)12-6-7-12/h3-5,10,12,15-16H,2,6-9,11H2,1H3,(H,23,25)
InChIKeyIKKYDKBFJOOLMF-UHFFFAOYSA-N
XLogP3.43
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434244
N-(1-cyclopropyl-2-(methoxy(methyl)amino)-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434398
methyl 2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetate
CID 118434400
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,2-trifluoro-1-nitrosoethyl)oxane-2-carboxamide
CID 123233097
N-[cyclopropyl(nitroso)methyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 123623310
N-[(Z)-C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
CID 136934168
N-(cyclopropyloxyiminomethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 137241317
N-[C-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-N-hydroxycarbonimidoyl]cyclopropanecarboxamide
CID 171931115

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide (CID 123211969) is N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(N=O)NC(=O)C2CC2)C1.
What is the InChIKey of N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide?
The InChIKey is IKKYDKBFJOOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-2-18(30(27,28)14-5-3-4-13(10-14)19(20,21)22)8-9-29-15(11-18)16(24-26)23-17(25)12-6-7-12/h3-5,10,12,15-16H,2,6-9,11H2,1H3,(H,23,25).
What are the key properties of N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide?
N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide has a molecular weight of 448.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-nitrosomethyl]cyclopropanecarboxamide is sourced from PubChem (CID 123211969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).