4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide

C17H18ClFN2O4S — CID 155516676

IUPAC4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIInChI=1S/C17H18ClFN2O4S/c1-10(2)9-25-17-14(18)6-12(8-20-17)13-5-4-11(7-15(13)19)16(22)21-26(3,23)24/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyPJWDCRXXCSYMLG-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.27
Rot. Bonds6

About 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide

4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide (PubChem CID 155516676) has the molecular formula C17H18ClFN2O4S and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide
PubChem CID155516676
Molecular FormulaC17H18ClFN2O4S
Molecular Weight400.86 g/mol
Exact Mass400.07
IUPAC Name4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide
SMILESCC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIInChI=1S/C17H18ClFN2O4S/c1-10(2)9-25-17-14(18)6-12(8-20-17)13-5-4-11(7-15(13)19)16(22)21-26(3,23)24/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyPJWDCRXXCSYMLG-UHFFFAOYSA-N
XLogP3.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide (CID 155516676) is 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide is CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl.
What is the InChIKey of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide?
The InChIKey is PJWDCRXXCSYMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4S/c1-10(2)9-25-17-14(18)6-12(8-20-17)13-5-4-11(7-15(13)19)16(22)21-26(3,23)24/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide?
4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide has a molecular weight of 400.86 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-3-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 155516676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).