trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide

C23H17F3N4O3S2 — CID 163709933

IUPACtrans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H17F3N4O3S2/c24-23(25,26)20-12-27-11-14-1-4-15(9-18(14)20)29-21(31)19-10-17(19)13-2-5-16(6-3-13)35(32,33)30-22-28-7-8-34-22/h1-9,11-12,17,19H,10H2,(H,28,30)(H,29,31)/t17-,19+/m0/s1
InChIKeyKIHVUPJHESXXLX-PKOBYXMFSA-N
MW518.54 g/mol
LogP5.25
Rot. Bonds6

About trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163709933) has the molecular formula C23H17F3N4O3S2 and a molecular weight of 518.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
PubChem CID163709933
Molecular FormulaC23H17F3N4O3S2
Molecular Weight518.54 g/mol
Exact Mass518.07
IUPAC Nametrans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H17F3N4O3S2/c24-23(25,26)20-12-27-11-14-1-4-15(9-18(14)20)29-21(31)19-10-17(19)13-2-5-16(6-3-13)35(32,33)30-22-28-7-8-34-22/h1-9,11-12,17,19H,10H2,(H,28,30)(H,29,31)/t17-,19+/m0/s1
InChIKeyKIHVUPJHESXXLX-PKOBYXMFSA-N
XLogP5.25
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide (CID 163709933) is trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is KIHVUPJHESXXLX-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H17F3N4O3S2/c24-23(25,26)20-12-27-11-14-1-4-15(9-18(14)20)29-21(31)19-10-17(19)13-2-5-16(6-3-13)35(32,33)30-22-28-7-8-34-22/h1-9,11-12,17,19H,10H2,(H,28,30)(H,29,31)/t17-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163709933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).