N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

C21H10ClF11N2O2S — CID 87185844

IUPACN-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1SC(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C21H10ClF11N2O2S/c22-12-7-11(18(25,20(28,29)30)19(26,27)21(31,32)33)8-14(38-17(23)24)15(12)34-16(36)10-4-3-9-2-1-5-35(37)13(9)6-10/h1-8,17H,(H,34,36)
InChIKeyILTWBGOTIXMSLE-UHFFFAOYSA-N
MW598.82 g/mol
LogP7.62
Rot. Bonds6

About N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 87185844) has the molecular formula C21H10ClF11N2O2S and a molecular weight of 598.82 g/mol. Its IUPAC name is N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID87185844
Molecular FormulaC21H10ClF11N2O2S
Molecular Weight598.82 g/mol
Exact Mass598.00
IUPAC NameN-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1SC(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C21H10ClF11N2O2S/c22-12-7-11(18(25,20(28,29)30)19(26,27)21(31,32)33)8-14(38-17(23)24)15(12)34-16(36)10-4-3-9-2-1-5-35(37)13(9)6-10/h1-8,17H,(H,34,36)
InChIKeyILTWBGOTIXMSLE-UHFFFAOYSA-N
XLogP7.62
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The IUPAC name of N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 87185844) is N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The canonical SMILES for N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1SC(F)F)c1ccc2ccc[n+]([O-])c2c1.
What is the InChIKey of N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is ILTWBGOTIXMSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF11N2O2S/c22-12-7-11(18(25,20(28,29)30)19(26,27)21(31,32)33)8-14(38-17(23)24)15(12)34-16(36)10-4-3-9-2-1-5-35(37)13(9)6-10/h1-8,17H,(H,34,36).
What are the key properties of N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 598.82 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(difluoromethylsulfanyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 87185844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).