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

C26H30ClF3N4O4S2 — CID 118624836

IUPACtert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCSC(NC#N)Nc1cc(Cl)c(-c2ccc(S(=O)(=O)CC3CCCN3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H30ClF3N4O4S2/c1-25(2,3)38-24(35)34-11-5-6-18(34)14-40(36,37)19-9-7-16(8-10-19)22-20(26(28,29)30)12-17(13-21(22)27)33-23(39-4)32-15-31/h7-10,12-13,18,23,32-33H,5-6,11,14H2,1-4H3
InChIKeyIJLLOQZOXDWGCE-UHFFFAOYSA-N
MW619.13 g/mol
LogP6.33
Rot. Bonds8

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

tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate (PubChem CID 118624836) has the molecular formula C26H30ClF3N4O4S2 and a molecular weight of 619.13 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
PubChem CID118624836
Molecular FormulaC26H30ClF3N4O4S2
Molecular Weight619.13 g/mol
Exact Mass618.13
IUPAC Nametert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
SMILESCSC(NC#N)Nc1cc(Cl)c(-c2ccc(S(=O)(=O)CC3CCCN3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H30ClF3N4O4S2/c1-25(2,3)38-24(35)34-11-5-6-18(34)14-40(36,37)19-9-7-16(8-10-19)22-20(26(28,29)30)12-17(13-21(22)27)33-23(39-4)32-15-31/h7-10,12-13,18,23,32-33H,5-6,11,14H2,1-4H3
InChIKeyIJLLOQZOXDWGCE-UHFFFAOYSA-N
XLogP6.33
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.13
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624895
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 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 118625259
N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 118625206
tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 163934075
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 (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97172959
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
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate (CID 118624836) is tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate is CSC(NC#N)Nc1cc(Cl)c(-c2ccc(S(=O)(=O)CC3CCCN3C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is IJLLOQZOXDWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O4S2/c1-25(2,3)38-24(35)34-11-5-6-18(34)14-40(36,37)19-9-7-16(8-10-19)22-20(26(28,29)30)12-17(13-21(22)27)33-23(39-4)32-15-31/h7-10,12-13,18,23,32-33H,5-6,11,14H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 619.13 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).