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

C25H27FN4O3S — CID 23737451

IUPAC4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1
InChIInChI=1S/C25H27FN4O3S/c1-18(2)19-6-9-21(10-7-19)28-25(31)20-8-11-22(26)23(17-20)34(32,33)30-15-13-29(14-16-30)24-5-3-4-12-27-24/h3-12,17-18H,13-16H2,1-2H3,(H,28,31)
InChIKeyCHVWXXVCTGDUFT-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.11
Rot. Bonds6

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

4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 23737451) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID23737451
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1
InChIInChI=1S/C25H27FN4O3S/c1-18(2)19-6-9-21(10-7-19)28-25(31)20-8-11-22(26)23(17-20)34(32,33)30-15-13-29(14-16-30)24-5-3-4-12-27-24/h3-12,17-18H,13-16H2,1-2H3,(H,28,31)
InChIKeyCHVWXXVCTGDUFT-UHFFFAOYSA-N
XLogP4.11
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 23737451) is 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)cc1.
What is the InChIKey of 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is CHVWXXVCTGDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-18(2)19-6-9-21(10-7-19)28-25(31)20-8-11-22(26)23(17-20)34(32,33)30-15-13-29(14-16-30)24-5-3-4-12-27-24/h3-12,17-18H,13-16H2,1-2H3,(H,28,31).
What are the key properties of 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 482.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 23737451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).