N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

C22H19F3N4O3S — CID 3602790

IUPACN-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIInChI=1S/C22H19F3N4O3S/c23-18-7-5-16(14-17(18)22(30)27-15-4-6-19(24)20(25)13-15)33(31,32)29-11-9-28(10-12-29)21-3-1-2-8-26-21/h1-8,13-14H,9-12H2,(H,27,30)
InChIKeyLJPVGRXREURSLU-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.26
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 3602790) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID3602790
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC NameN-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIInChI=1S/C22H19F3N4O3S/c23-18-7-5-16(14-17(18)22(30)27-15-4-6-19(24)20(25)13-15)33(31,32)29-11-9-28(10-12-29)21-3-1-2-8-26-21/h1-8,13-14H,9-12H2,(H,27,30)
InChIKeyLJPVGRXREURSLU-UHFFFAOYSA-N
XLogP3.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 3602790) is N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F.
What is the InChIKey of N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is LJPVGRXREURSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c23-18-7-5-16(14-17(18)22(30)27-15-4-6-19(24)20(25)13-15)33(31,32)29-11-9-28(10-12-29)21-3-1-2-8-26-21/h1-8,13-14H,9-12H2,(H,27,30).
What are the key properties of N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 476.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3602790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).