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

C27H30ClF3N4O4S2 — CID 158895560

IUPACtert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)CCC3CCCN3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C27H30ClF3N4O4S2/c1-26(2,3)39-25(36)35-12-5-6-19(35)11-13-41(37,38)20-9-7-17(8-10-20)23-21(27(29,30)31)14-18(15-22(23)28)34-24(40-4)33-16-32/h7-10,14-15,19H,5-6,11-13H2,1-4H3,(H,33,34)
InChIKeyJEUCANMYDRPEJQ-UHFFFAOYSA-N
MW631.14 g/mol
LogP7.01
Rot. Bonds6

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

tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate (PubChem CID 158895560) has the molecular formula C27H30ClF3N4O4S2 and a molecular weight of 631.14 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
PubChem CID158895560
Molecular FormulaC27H30ClF3N4O4S2
Molecular Weight631.14 g/mol
Exact Mass630.13
IUPAC Nametert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
SMILESCS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)CCC3CCCN3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C27H30ClF3N4O4S2/c1-26(2,3)39-25(36)35-12-5-6-19(35)11-13-41(37,38)20-9-7-17(8-10-20)23-21(27(29,30)31)14-18(15-22(23)28)34-24(40-4)33-16-32/h7-10,14-15,19H,5-6,11-13H2,1-4H3,(H,33,34)
InChIKeyJEUCANMYDRPEJQ-UHFFFAOYSA-N
XLogP7.01
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.14
LogP ≤ 57.01
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 (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-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 118632542
tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624895
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-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 161103383
methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 118625223
tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 118625259
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
CID 70088944
tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 97173311
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate (CID 158895560) is tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate is CS/C(=N\c1cc(Cl)c(-c2ccc(S(=O)(=O)CCC3CCCN3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1)NC#N.
What is the InChIKey of tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
The InChIKey is JEUCANMYDRPEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O4S2/c1-26(2,3)39-25(36)35-12-5-6-19(35)11-13-41(37,38)20-9-7-17(8-10-20)23-21(27(29,30)31)14-18(15-22(23)28)34-24(40-4)33-16-32/h7-10,14-15,19H,5-6,11-13H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate has a molecular weight of 631.14 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158895560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).