2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide

C21H19F2N3O3S — CID 11059085

IUPAC2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCc1ccncc1
InChIInChI=1S/C21H19F2N3O3S/c22-18-6-7-19(26-30(28,29)14-16-4-2-1-3-5-16)21(23)17(18)12-20(27)25-13-15-8-10-24-11-9-15/h1-11,26H,12-14H2,(H,25,27)
InChIKeyJJIYSOTZFHZHQI-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.16
Rot. Bonds8

About 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide

2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 11059085) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID11059085
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCc1ccncc1
InChIInChI=1S/C21H19F2N3O3S/c22-18-6-7-19(26-30(28,29)14-16-4-2-1-3-5-16)21(23)17(18)12-20(27)25-13-15-8-10-24-11-9-15/h1-11,26H,12-14H2,(H,25,27)
InChIKeyJJIYSOTZFHZHQI-UHFFFAOYSA-N
XLogP3.16
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide (CID 11059085) is 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCc1ccncc1.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is JJIYSOTZFHZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c22-18-6-7-19(26-30(28,29)14-16-4-2-1-3-5-16)21(23)17(18)12-20(27)25-13-15-8-10-24-11-9-15/h1-11,26H,12-14H2,(H,25,27).
What are the key properties of 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide?
2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 431.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 11059085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).