N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C31H35F3N2O5S — CID 130324730

IUPACN-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCC2C=CC=CC2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C31H35F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-9,11-14,18,20-21,25,36-37H,3-4,10,15-17,19H2,1-2H3/t21?,25-,30?/m1/s1
InChIKeyRCRJJJPQODFUPJ-BFNKYPKPSA-N
MW604.69 g/mol
LogP7.61
Rot. Bonds11

About N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 130324730) has the molecular formula C31H35F3N2O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID130324730
Molecular FormulaC31H35F3N2O5S
Molecular Weight604.69 g/mol
Exact Mass604.22
IUPAC NameN-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCC2C=CC=CC2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C31H35F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-9,11-14,18,20-21,25,36-37H,3-4,10,15-17,19H2,1-2H3/t21?,25-,30?/m1/s1
InChIKeyRCRJJJPQODFUPJ-BFNKYPKPSA-N
XLogP7.61
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 ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 130324730) is N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCC2C=CC=CC2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.
What is the InChIKey of N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is RCRJJJPQODFUPJ-BFNKYPKPSA-N. The full InChI is InChI=1S/C31H35F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-9,11-14,18,20-21,25,36-37H,3-4,10,15-17,19H2,1-2H3/t21?,25-,30?/m1/s1.
What are the key properties of N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 604.69 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 130324730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).