N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

C22H18BrF3N4O3S — CID 4170549

IUPACN-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1c(F)cc(F)cc1Br)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIInChI=1S/C22H18BrF3N4O3S/c23-17-11-14(24)12-19(26)21(17)28-22(31)16-13-15(4-5-18(16)25)34(32,33)30-9-7-29(8-10-30)20-3-1-2-6-27-20/h1-6,11-13H,7-10H2,(H,28,31)
InChIKeyWUCJYCBCPVIIKB-UHFFFAOYSA-N
MW555.38 g/mol
LogP4.02
Rot. Bonds5

About N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide

N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 4170549) has the molecular formula C22H18BrF3N4O3S and a molecular weight of 555.38 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
PubChem CID4170549
Molecular FormulaC22H18BrF3N4O3S
Molecular Weight555.38 g/mol
Exact Mass554.02
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1c(F)cc(F)cc1Br)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIInChI=1S/C22H18BrF3N4O3S/c23-17-11-14(24)12-19(26)21(17)28-22(31)16-13-15(4-5-18(16)25)34(32,33)30-9-7-29(8-10-30)20-3-1-2-6-27-20/h1-6,11-13H,7-10H2,(H,28,31)
InChIKeyWUCJYCBCPVIIKB-UHFFFAOYSA-N
XLogP4.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-4,6-difluorophenyl)-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluorobenzamide
CID 4170554
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
N-(2-bromophenyl)-5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4104108
N-(2-bromo-4,6-difluorophenyl)-5-[(3,4-dichlorophenyl)methylsulfamoyl]-2-fluorobenzamide
CID 4170548
1-(2,4-difluorophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3465215
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
2-fluoro-5-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 5143733
2-fluoro-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 42317902
N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 15998852
N-(4-bromophenyl)-2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4193185
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 4170549) is N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is O=C(Nc1c(F)cc(F)cc1Br)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is WUCJYCBCPVIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O3S/c23-17-11-14(24)12-19(26)21(17)28-22(31)16-13-15(4-5-18(16)25)34(32,33)30-9-7-29(8-10-30)20-3-1-2-6-27-20/h1-6,11-13H,7-10H2,(H,28,31).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide?
N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 555.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4170549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).