N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

C23H21F3N2O7S3 — CID 11758137

IUPACN-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C23H21F3N2O7S3/c1-15(27-38(34,35)23(24,25)26)16-7-10-19(11-8-16)36(30,31)20-12-9-18(17-5-6-17)14-21(20)37(32,33)22-4-2-3-13-28(22)29/h2-4,7-15,17,27H,5-6H2,1H3/t15-/m0/s1
InChIKeyZXWFUMURXRZZGX-HNNXBMFYSA-N
MW590.62 g/mol
LogP3.36
Rot. Bonds8

About N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 11758137) has the molecular formula C23H21F3N2O7S3 and a molecular weight of 590.62 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID11758137
Molecular FormulaC23H21F3N2O7S3
Molecular Weight590.62 g/mol
Exact Mass590.05
IUPAC NameN-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C23H21F3N2O7S3/c1-15(27-38(34,35)23(24,25)26)16-7-10-19(11-8-16)36(30,31)20-12-9-18(17-5-6-17)14-21(20)37(32,33)22-4-2-3-13-28(22)29/h2-4,7-15,17,27H,5-6H2,1H3/t15-/m0/s1
InChIKeyZXWFUMURXRZZGX-HNNXBMFYSA-N
XLogP3.36
TPSA141.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 11758137) is N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZXWFUMURXRZZGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F3N2O7S3/c1-15(27-38(34,35)23(24,25)26)16-7-10-19(11-8-16)36(30,31)20-12-9-18(17-5-6-17)14-21(20)37(32,33)22-4-2-3-13-28(22)29/h2-4,7-15,17,27H,5-6H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 590.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11758137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).