4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

C23H23FN4O3S — CID 3240312

IUPAC4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H23FN4O3S/c1-17-6-2-3-7-20(17)26-23(29)18-9-10-19(24)21(16-18)32(30,31)28-14-12-27(13-15-28)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)
InChIKeyNDUWSYNOQKQGKK-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.29
Rot. Bonds5

About 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 3240312) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID3240312
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H23FN4O3S/c1-17-6-2-3-7-20(17)26-23(29)18-9-10-19(24)21(16-18)32(30,31)28-14-12-27(13-15-28)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)
InChIKeyNDUWSYNOQKQGKK-UHFFFAOYSA-N
XLogP3.29
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 3240312) is 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is NDUWSYNOQKQGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-17-6-2-3-7-20(17)26-23(29)18-9-10-19(24)21(16-18)32(30,31)28-14-12-27(13-15-28)22-8-4-5-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29).
What are the key properties of 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 454.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3240312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).