N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C22H23F3N2O5S2 — CID 91800625

IUPACN-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1CCC(Oc2cc3cnccc3cc2-c2ccsc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O3S2.C2HF3O2/c1-27(23,24)22-17-2-4-18(5-3-17)25-20-11-16-12-21-8-6-14(16)10-19(20)15-7-9-26-13-15;3-2(4,5)1(6)7/h6-13,17-18,22H,2-5H2,1H3;(H,6,7)
InChIKeyMQYQAAHAGIQUIU-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.84
Rot. Bonds5

About N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 91800625) has the molecular formula C22H23F3N2O5S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID91800625
Molecular FormulaC22H23F3N2O5S2
Molecular Weight516.56 g/mol
Exact Mass516.10
IUPAC NameN-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1CCC(Oc2cc3cnccc3cc2-c2ccsc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O3S2.C2HF3O2/c1-27(23,24)22-17-2-4-18(5-3-17)25-20-11-16-12-21-8-6-14(16)10-19(20)15-7-9-26-13-15;3-2(4,5)1(6)7/h6-13,17-18,22H,2-5H2,1H3;(H,6,7)
InChIKeyMQYQAAHAGIQUIU-UHFFFAOYSA-N
XLogP4.84
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 91800625) is N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC1CCC(Oc2cc3cnccc3cc2-c2ccsc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MQYQAAHAGIQUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2.C2HF3O2/c1-27(23,24)22-17-2-4-18(5-3-17)25-20-11-16-12-21-8-6-14(16)10-19(20)15-7-9-26-13-15;3-2(4,5)1(6)7/h6-13,17-18,22H,2-5H2,1H3;(H,6,7).
What are the key properties of N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-thiophen-3-ylisoquinolin-7-yl)oxycyclohexyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).