N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C20H23F3N2O3S — CID 71167123

IUPACN-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCC(CC(=O)C(C)C)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H23F3N2O3S/c1-4-14(11-18(26)13(2)3)15-6-5-7-17(10-15)25-29(27,28)19-9-8-16(12-24-19)20(21,22)23/h5-10,12-14,25H,4,11H2,1-3H3
InChIKeyLYOJUMTUJUUNBU-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.01
Rot. Bonds8

About N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 71167123) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID71167123
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC NameN-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCC(CC(=O)C(C)C)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C20H23F3N2O3S/c1-4-14(11-18(26)13(2)3)15-6-5-7-17(10-15)25-29(27,28)19-9-8-16(12-24-19)20(21,22)23/h5-10,12-14,25H,4,11H2,1-3H3
InChIKeyLYOJUMTUJUUNBU-UHFFFAOYSA-N
XLogP5.01
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 71167123) is N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCC(CC(=O)C(C)C)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is LYOJUMTUJUUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-4-14(11-18(26)13(2)3)15-6-5-7-17(10-15)25-29(27,28)19-9-8-16(12-24-19)20(21,22)23/h5-10,12-14,25H,4,11H2,1-3H3.
What are the key properties of N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 428.48 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-5-oxoheptan-3-yl)phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 71167123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).