N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C38H38F6N4O7S2 — CID 54688138

IUPACN-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCCC1(CCc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)COC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C1O
InChIInChI=1S/C38H38F6N4O7S2/c1-3-5-17-36(18-16-24-8-6-10-28(19-24)47-56(51,52)31-14-12-26(21-45-31)37(39,40)41)23-55-35(50)33(34(36)49)30(4-2)25-9-7-11-29(20-25)48-57(53,54)32-15-13-27(22-46-32)38(42,43)44/h6-15,19-22,30,47-49H,3-5,16-18,23H2,1-2H3
InChIKeyVHLWQZHNRKEQMK-UHFFFAOYSA-N
MW840.87 g/mol
LogP8.79
Rot. Bonds15

About N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 54688138) has the molecular formula C38H38F6N4O7S2 and a molecular weight of 840.87 g/mol. Its IUPAC name is N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID54688138
Molecular FormulaC38H38F6N4O7S2
Molecular Weight840.87 g/mol
Exact Mass840.21
IUPAC NameN-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCCC1(CCc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)COC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C1O
InChIInChI=1S/C38H38F6N4O7S2/c1-3-5-17-36(18-16-24-8-6-10-28(19-24)47-56(51,52)31-14-12-26(21-45-31)37(39,40)41)23-55-35(50)33(34(36)49)30(4-2)25-9-7-11-29(20-25)48-57(53,54)32-15-13-27(22-46-32)38(42,43)44/h6-15,19-22,30,47-49H,3-5,16-18,23H2,1-2H3
InChIKeyVHLWQZHNRKEQMK-UHFFFAOYSA-N
XLogP8.79
TPSA164.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 54688138) is N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCCC1(CCc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)COC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C1O.
What is the InChIKey of N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is VHLWQZHNRKEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N4O7S2/c1-3-5-17-36(18-16-24-8-6-10-28(19-24)47-56(51,52)31-14-12-26(21-45-31)37(39,40)41)23-55-35(50)33(34(36)49)30(4-2)25-9-7-11-29(20-25)48-57(53,54)32-15-13-27(22-46-32)38(42,43)44/h6-15,19-22,30,47-49H,3-5,16-18,23H2,1-2H3.
What are the key properties of N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 840.87 g/mol, XLogP of 8.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylamino]phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 54688138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).