tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate

C24H24ClF3N2O4S2 — CID 118624895

IUPACtert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CS(=O)(=O)c1ccc(-c2c(Cl)cc(N=C=S)cc2C(F)(F)F)cc1
InChIInChI=1S/C24H24ClF3N2O4S2/c1-23(2,3)34-22(31)30-10-4-5-17(30)13-36(32,33)18-8-6-15(7-9-18)21-19(24(26,27)28)11-16(29-14-35)12-20(21)25/h6-9,11-12,17H,4-5,10,13H2,1-3H3
InChIKeyGFULFCGYUDLZKM-UHFFFAOYSA-N
MW561.05 g/mol
LogP6.93
Rot. Bonds5

About tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 118624895) has the molecular formula C24H24ClF3N2O4S2 and a molecular weight of 561.05 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID118624895
Molecular FormulaC24H24ClF3N2O4S2
Molecular Weight561.05 g/mol
Exact Mass560.08
IUPAC Nametert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CS(=O)(=O)c1ccc(-c2c(Cl)cc(N=C=S)cc2C(F)(F)F)cc1
InChIInChI=1S/C24H24ClF3N2O4S2/c1-23(2,3)34-22(31)30-10-4-5-17(30)13-36(32,33)18-8-6-15(7-9-18)21-19(24(26,27)28)11-16(29-14-35)12-20(21)25/h6-9,11-12,17H,4-5,10,13H2,1-3H3
InChIKeyGFULFCGYUDLZKM-UHFFFAOYSA-N
XLogP6.93
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624836
tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 158895560
tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 161103383
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97172959
tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 118625259
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 118632531
tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 118632533
tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 163934075
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 118632542
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
ditert-butyl (3S)-2-[(4-hydroxyphenyl)sulfonylmethyl]piperidine-1,3-dicarboxylate
CID 91547682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate (CID 118624895) is tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CS(=O)(=O)c1ccc(-c2c(Cl)cc(N=C=S)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is GFULFCGYUDLZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O4S2/c1-23(2,3)34-22(31)30-10-4-5-17(30)13-36(32,33)18-8-6-15(7-9-18)21-19(24(26,27)28)11-16(29-14-35)12-20(21)25/h6-9,11-12,17H,4-5,10,13H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 561.05 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118624895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).