2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate

C36H39F3N2O6S — CID 164845088

IUPAC2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CC4(CCOS(=O)(=O)c5ccc(C)cc5)COC4)cc3)C2(C)C)cc1C(F)(F)F
InChIInChI=1S/C36H39F3N2O6S/c1-23-7-14-27(15-8-23)48(43,44)46-18-17-35(21-45-22-35)20-24-9-11-25(12-10-24)30(42)41-31-33(2,3)32(34(31,4)5)47-26-13-16-29(40-6)28(19-26)36(37,38)39/h7-16,19,31-32H,17-18,20-22H2,1-5H3,(H,41,42)
InChIKeyCRBZFWPFMUHZMX-UHFFFAOYSA-N
MW684.78 g/mol
LogP7.53
Rot. Bonds11

About 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate

2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 164845088) has the molecular formula C36H39F3N2O6S and a molecular weight of 684.78 g/mol. Its IUPAC name is 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate
PubChem CID164845088
Molecular FormulaC36H39F3N2O6S
Molecular Weight684.78 g/mol
Exact Mass684.25
IUPAC Name2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CC4(CCOS(=O)(=O)c5ccc(C)cc5)COC4)cc3)C2(C)C)cc1C(F)(F)F
InChIInChI=1S/C36H39F3N2O6S/c1-23-7-14-27(15-8-23)48(43,44)46-18-17-35(21-45-22-35)20-24-9-11-25(12-10-24)30(42)41-31-33(2,3)32(34(31,4)5)47-26-13-16-29(40-6)28(19-26)36(37,38)39/h7-16,19,31-32H,17-18,20-22H2,1-5H3,(H,41,42)
InChIKeyCRBZFWPFMUHZMX-UHFFFAOYSA-N
XLogP7.53
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate
CID 153467052
N-[3-(4-isocyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683288
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide
CID 167417809
tert-butyl 2-[6-[4-[[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hex-5-ynoxy]acetate
CID 167417477
tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 140860675
4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
CID 22913683
(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423076
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate (CID 164845088) is 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(CC4(CCOS(=O)(=O)c5ccc(C)cc5)COC4)cc3)C2(C)C)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is CRBZFWPFMUHZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N2O6S/c1-23-7-14-27(15-8-23)48(43,44)46-18-17-35(21-45-22-35)20-24-9-11-25(12-10-24)30(42)41-31-33(2,3)32(34(31,4)5)47-26-13-16-29(40-6)28(19-26)36(37,38)39/h7-16,19,31-32H,17-18,20-22H2,1-5H3,(H,41,42).
What are the key properties of 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate?
2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 684.78 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 164845088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).