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

C27H32ClF3N4O4S2 — CID 118625259

IUPACtert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCSCN(NC#N)c1cc(Cl)c(-c2ccc(S(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H32ClF3N4O4S2/c1-26(2,3)39-25(36)34-11-9-18(10-12-34)15-41(37,38)21-7-5-19(6-8-21)24-22(27(29,30)31)13-20(14-23(24)28)35(17-40-4)33-16-32/h5-8,13-14,18,33H,9-12,15,17H2,1-4H3
InChIKeyYLVUWLUMXPAAJF-UHFFFAOYSA-N
MW633.16 g/mol
LogP6.56
Rot. Bonds8

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

tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 118625259) has the molecular formula C27H32ClF3N4O4S2 and a molecular weight of 633.16 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
PubChem CID118625259
Molecular FormulaC27H32ClF3N4O4S2
Molecular Weight633.16 g/mol
Exact Mass632.15
IUPAC Nametert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCSCN(NC#N)c1cc(Cl)c(-c2ccc(S(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H32ClF3N4O4S2/c1-26(2,3)39-25(36)34-11-9-18(10-12-34)15-41(37,38)21-7-5-19(6-8-21)24-22(27(29,30)31)13-20(14-23(24)28)35(17-40-4)33-16-32/h5-8,13-14,18,33H,9-12,15,17H2,1-4H3
InChIKeyYLVUWLUMXPAAJF-UHFFFAOYSA-N
XLogP6.56
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.16
LogP ≤ 56.56
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 118624774
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 118632531
tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624836
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 118632542
tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 163934075
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 (2S)-1-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 118632533
tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630392
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide
CID 90391719
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate (CID 118625259) is tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate is CSCN(NC#N)c1cc(Cl)c(-c2ccc(S(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is YLVUWLUMXPAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O4S2/c1-26(2,3)39-25(36)34-11-9-18(10-12-34)15-41(37,38)21-7-5-19(6-8-21)24-22(27(29,30)31)13-20(14-23(24)28)35(17-40-4)33-16-32/h5-8,13-14,18,33H,9-12,15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 633.16 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).