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

C22H20BrFN4O3S — CID 4247029

IUPACN-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C22H20BrFN4O3S/c23-17-5-7-18(8-6-17)26-22(29)16-4-9-19(24)20(15-16)32(30,31)28-13-11-27(12-14-28)21-3-1-2-10-25-21/h1-10,15H,11-14H2,(H,26,29)
InChIKeyCFRVOTPAGNHEOM-UHFFFAOYSA-N
MW519.40 g/mol
LogP3.75
Rot. Bonds5

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

N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 4247029) has the molecular formula C22H20BrFN4O3S and a molecular weight of 519.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID4247029
Molecular FormulaC22H20BrFN4O3S
Molecular Weight519.40 g/mol
Exact Mass518.04
IUPAC NameN-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C22H20BrFN4O3S/c23-17-5-7-18(8-6-17)26-22(29)16-4-9-19(24)20(15-16)32(30,31)28-13-11-27(12-14-28)21-3-1-2-10-25-21/h1-10,15H,11-14H2,(H,26,29)
InChIKeyCFRVOTPAGNHEOM-UHFFFAOYSA-N
XLogP3.75
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 4247029) is N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is CFRVOTPAGNHEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN4O3S/c23-17-5-7-18(8-6-17)26-22(29)16-4-9-19(24)20(15-16)32(30,31)28-13-11-27(12-14-28)21-3-1-2-10-25-21/h1-10,15H,11-14H2,(H,26,29).
What are the key properties of N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 519.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4247029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).