N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C31H35F3N2O5S — CID 69143587

IUPACN-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(CCc2ccccc2)OCC(=O)C1O
InChIInChI=1S/C31H35F3N2O5S/c1-3-17-30(27(41-20-26(37)29(30)38)15-13-21-9-6-5-7-10-21)25(4-2)22-11-8-12-24(18-22)36-42(39,40)28-16-14-23(19-35-28)31(32,33)34/h5-12,14,16,18-19,25,27,29,36,38H,3-4,13,15,17,20H2,1-2H3
InChIKeyRNZPQCDLPRNZBE-UHFFFAOYSA-N
MW604.69 g/mol
LogP6.14
Rot. Bonds11

About N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 69143587) has the molecular formula C31H35F3N2O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID69143587
Molecular FormulaC31H35F3N2O5S
Molecular Weight604.69 g/mol
Exact Mass604.22
IUPAC NameN-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(CCc2ccccc2)OCC(=O)C1O
InChIInChI=1S/C31H35F3N2O5S/c1-3-17-30(27(41-20-26(37)29(30)38)15-13-21-9-6-5-7-10-21)25(4-2)22-11-8-12-24(18-22)36-42(39,40)28-16-14-23(19-35-28)31(32,33)34/h5-12,14,16,18-19,25,27,29,36,38H,3-4,13,15,17,20H2,1-2H3
InChIKeyRNZPQCDLPRNZBE-UHFFFAOYSA-N
XLogP6.14
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 69143587) is N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(CCc2ccccc2)OCC(=O)C1O.
What is the InChIKey of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is RNZPQCDLPRNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O5S/c1-3-17-30(27(41-20-26(37)29(30)38)15-13-21-9-6-5-7-10-21)25(4-2)22-11-8-12-24(18-22)36-42(39,40)28-16-14-23(19-35-28)31(32,33)34/h5-12,14,16,18-19,25,27,29,36,38H,3-4,13,15,17,20H2,1-2H3.
What are the key properties of N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 604.69 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-hydroxy-5-oxo-2-(2-phenylethyl)-3-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 69143587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).