tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate

C25H26ClF3N4O4S2 — CID 118632533

IUPACtert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C25H26ClF3N4O4S2/c1-24(2,3)37-22(34)20-6-5-11-33(20)39(35,36)17-9-7-15(8-10-17)21-18(25(27,28)29)12-16(13-19(21)26)32-23(38-4)31-14-30/h7-10,12-13,20H,5-6,11H2,1-4H3,(H,31,32)/t20-/m0/s1
InChIKeyKRXBKESYGSXOBS-FQEVSTJZSA-N
MW603.09 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 118632533) has the molecular formula C25H26ClF3N4O4S2 and a molecular weight of 603.09 g/mol. Its IUPAC name is tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID118632533
Molecular FormulaC25H26ClF3N4O4S2
Molecular Weight603.09 g/mol
Exact Mass602.10
IUPAC Nametert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C25H26ClF3N4O4S2/c1-24(2,3)37-22(34)20-6-5-11-33(20)39(35,36)17-9-7-15(8-10-17)21-18(25(27,28)29)12-16(13-19(21)26)32-23(38-4)31-14-30/h7-10,12-13,20H,5-6,11H2,1-4H3,(H,31,32)/t20-/m0/s1
InChIKeyKRXBKESYGSXOBS-FQEVSTJZSA-N
XLogP5.94
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.09
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 118632531
tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 158895560
methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 118625223
(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 141413793
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624895
tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 118625259
tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
CID 16658180
tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 163934075
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 118632533) is tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate is CS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N.
What is the InChIKey of tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KRXBKESYGSXOBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4S2/c1-24(2,3)37-22(34)20-6-5-11-33(20)39(35,36)17-9-7-15(8-10-17)21-18(25(27,28)29)12-16(13-19(21)26)32-23(38-4)31-14-30/h7-10,12-13,20H,5-6,11H2,1-4H3,(H,31,32)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 603.09 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118632533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).