N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide

C18H14F3N3O3S — CID 127037692

IUPACN-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1nccc2ccccc12
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)13-5-6-15(24-11-13)28(26,27)10-9-23-17(25)16-14-4-2-1-3-12(14)7-8-22-16/h1-8,11H,9-10H2,(H,23,25)
InChIKeyISBVHPIPMJTHFI-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.85
Rot. Bonds5

About N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide

N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide (PubChem CID 127037692) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide
PubChem CID127037692
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC NameN-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1nccc2ccccc12
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)13-5-6-15(24-11-13)28(26,27)10-9-23-17(25)16-14-4-2-1-3-12(14)7-8-22-16/h1-8,11H,9-10H2,(H,23,25)
InChIKeyISBVHPIPMJTHFI-UHFFFAOYSA-N
XLogP2.85
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide (CID 127037692) is N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide is O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1nccc2ccccc12.
What is the InChIKey of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide?
The InChIKey is ISBVHPIPMJTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)13-5-6-15(24-11-13)28(26,27)10-9-23-17(25)16-14-4-2-1-3-12(14)7-8-22-16/h1-8,11H,9-10H2,(H,23,25).
What are the key properties of N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide?
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 127037692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).