[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate

C27H27F2N3O7S — CID 71092790

IUPAC[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC2C(=O)OCC(OC(F)F)(c2ccccc2)c2cccc[n+]2[O-])c1
InChIInChI=1S/C27H27F2N3O7S/c1-30(2)24(33)19-9-8-12-21(17-19)40(36,37)32-16-14-22(32)25(34)38-18-27(39-26(28)29,20-10-4-3-5-11-20)23-13-6-7-15-31(23)35/h3-13,15,17,22,26H,14,16,18H2,1-2H3
InChIKeyUXBHLOCDPDEIOZ-UHFFFAOYSA-N
MW575.59 g/mol
LogP2.51
Rot. Bonds10

About [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate

[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate (PubChem CID 71092790) has the molecular formula C27H27F2N3O7S and a molecular weight of 575.59 g/mol. Its IUPAC name is [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Name[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate
PubChem CID71092790
Molecular FormulaC27H27F2N3O7S
Molecular Weight575.59 g/mol
Exact Mass575.15
IUPAC Name[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC2C(=O)OCC(OC(F)F)(c2ccccc2)c2cccc[n+]2[O-])c1
InChIInChI=1S/C27H27F2N3O7S/c1-30(2)24(33)19-9-8-12-21(17-19)40(36,37)32-16-14-22(32)25(34)38-18-27(39-26(28)29,20-10-4-3-5-11-20)23-13-6-7-15-31(23)35/h3-13,15,17,22,26H,14,16,18H2,1-2H3
InChIKeyUXBHLOCDPDEIOZ-UHFFFAOYSA-N
XLogP2.51
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
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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Related Compounds

[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
CID 71092819
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate
CID 71149880
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
CID 119989345
N,N-dimethyl-3-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969871
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926315
[2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 89266832
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?
The IUPAC name of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate (CID 71092790) is [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate.
What is the SMILES notation for [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?
The canonical SMILES for [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC2C(=O)OCC(OC(F)F)(c2ccccc2)c2cccc[n+]2[O-])c1.
What is the InChIKey of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?
The InChIKey is UXBHLOCDPDEIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O7S/c1-30(2)24(33)19-9-8-12-21(17-19)40(36,37)32-16-14-22(32)25(34)38-18-27(39-26(28)29,20-10-4-3-5-11-20)23-13-6-7-15-31(23)35/h3-13,15,17,22,26H,14,16,18H2,1-2H3.
What are the key properties of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate?
[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate has a molecular weight of 575.59 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] 1-[3-(dimethylcarbamoyl)phenyl]sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 71092790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).