trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate

C23H23F3N2O5S2 — CID 87347723

IUPACtrifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate
SMILESO=C(OS(=O)(=O)C(F)(F)F)C1CCC(NCCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H23F3N2O5S2/c24-23(25,26)35(30,31)33-21(29)16-7-9-17(10-8-16)27-14-13-15-5-11-18(12-6-15)32-22-28-19-3-1-2-4-20(19)34-22/h1-6,11-12,16-17,27H,7-10,13-14H2
InChIKeyWXDWPKVPQZVZPS-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.17
Rot. Bonds8

About trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate

trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate (PubChem CID 87347723) has the molecular formula C23H23F3N2O5S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate
PubChem CID87347723
Molecular FormulaC23H23F3N2O5S2
Molecular Weight528.57 g/mol
Exact Mass528.10
IUPAC Nametrifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate
SMILESO=C(OS(=O)(=O)C(F)(F)F)C1CCC(NCCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H23F3N2O5S2/c24-23(25,26)35(30,31)33-21(29)16-7-9-17(10-8-16)27-14-13-15-5-11-18(12-6-15)32-22-28-19-3-1-2-4-20(19)34-22/h1-6,11-12,16-17,27H,7-10,13-14H2
InChIKeyWXDWPKVPQZVZPS-UHFFFAOYSA-N
XLogP5.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide
CID 69145566
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
CID 69148350
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
CID 91500209
1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 76588726
N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
CID 58488140
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate?
The IUPAC name of trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate (CID 87347723) is trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate?
The canonical SMILES for trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate is O=C(OS(=O)(=O)C(F)(F)F)C1CCC(NCCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate?
The InChIKey is WXDWPKVPQZVZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S2/c24-23(25,26)35(30,31)33-21(29)16-7-9-17(10-8-16)27-14-13-15-5-11-18(12-6-15)32-22-28-19-3-1-2-4-20(19)34-22/h1-6,11-12,16-17,27H,7-10,13-14H2.
What are the key properties of trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate?
trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 87347723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).