N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid

C45H45F8NO13S2 — CID 160746555

IUPACN-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C25H27F4NO7S.C20H18F4O6S/c26-22(27)25(28,29)36-19-8-4-17(5-9-19)18-6-10-20(11-7-18)38(32,33)24(12-15-34-16-13-24)23(31)30-37-21-3-1-2-14-35-21;21-17(22)20(23,24)30-15-5-1-13(2-6-15)14-3-7-16(8-4-14)31(27,28)19(18(25)26)9-11-29-12-10-19/h4-11,21-22H,1-3,12-16H2,(H,30,31);1-8,17H,9-12H2,(H,25,26)
InChIKeyRWGLCLHAVIYCCL-UHFFFAOYSA-N
MW1023.97 g/mol
LogP8.49
Rot. Bonds16

About N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid

N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid (PubChem CID 160746555) has the molecular formula C45H45F8NO13S2 and a molecular weight of 1023.97 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
PubChem CID160746555
Molecular FormulaC45H45F8NO13S2
Molecular Weight1023.97 g/mol
Exact Mass1023.22
IUPAC NameN-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C25H27F4NO7S.C20H18F4O6S/c26-22(27)25(28,29)36-19-8-4-17(5-9-19)18-6-10-20(11-7-18)38(32,33)24(12-15-34-16-13-24)23(31)30-37-21-3-1-2-14-35-21;21-17(22)20(23,24)30-15-5-1-13(2-6-15)14-3-7-16(8-4-14)31(27,28)19(18(25)26)9-11-29-12-10-19/h4-11,21-22H,1-3,12-16H2,(H,30,31);1-8,17H,9-12H2,(H,25,26)
InChIKeyRWGLCLHAVIYCCL-UHFFFAOYSA-N
XLogP8.49
TPSA190.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.97
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;N-(oxan-2-yloxy)-4-[5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]thiophen-2-yl]sulfonyloxane-4-carboxamide
CID 157452732
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 11496929
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 161227337
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623161
N-hydroxy-4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carboxamide;N-(oxan-2-yloxy)-4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 157129570
1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 89467461
4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 163584854
1-methyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11684589
1-cyclopropyl-N-(oxan-2-yloxy)-4-(4-phenylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 11656495
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620255
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 161008020
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46938910

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid (CID 160746555) is N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCOCC1.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The InChIKey is RWGLCLHAVIYCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO7S.C20H18F4O6S/c26-22(27)25(28,29)36-19-8-4-17(5-9-19)18-6-10-20(11-7-18)38(32,33)24(12-15-34-16-13-24)23(31)30-37-21-3-1-2-14-35-21;21-17(22)20(23,24)30-15-5-1-13(2-6-15)14-3-7-16(8-4-14)31(27,28)19(18(25)26)9-11-29-12-10-19/h4-11,21-22H,1-3,12-16H2,(H,30,31);1-8,17H,9-12H2,(H,25,26).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid has a molecular weight of 1023.97 g/mol, XLogP of 8.49, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 160746555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).