N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide

C25H25BrFN3O3S — CID 15998852

IUPACN-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Br)cc4)c3)CC2)c1C
InChIInChI=1S/C25H25BrFN3O3S/c1-17-4-3-5-24(18(17)2)29-12-14-30(15-13-29)34(32,33)21-10-11-23(27)22(16-21)25(31)28-20-8-6-19(26)7-9-20/h3-11,16H,12-15H2,1-2H3,(H,28,31)
InChIKeyHHPXVBVMVIIKBU-UHFFFAOYSA-N
MW546.46 g/mol
LogP4.97
Rot. Bonds5

About N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide

N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide (PubChem CID 15998852) has the molecular formula C25H25BrFN3O3S and a molecular weight of 546.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
PubChem CID15998852
Molecular FormulaC25H25BrFN3O3S
Molecular Weight546.46 g/mol
Exact Mass545.08
IUPAC NameN-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Br)cc4)c3)CC2)c1C
InChIInChI=1S/C25H25BrFN3O3S/c1-17-4-3-5-24(18(17)2)29-12-14-30(15-13-29)34(32,33)21-10-11-23(27)22(16-21)25(31)28-20-8-6-19(26)7-9-20/h3-11,16H,12-15H2,1-2H3,(H,28,31)
InChIKeyHHPXVBVMVIIKBU-UHFFFAOYSA-N
XLogP4.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4279992
N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 6616855
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
N-(4-bromophenyl)-2-fluoro-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4193185
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
N-(2-bromophenyl)-5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4104108
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 4068447
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
2-fluoro-N-(3-fluoro-4-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3673075
N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide
CID 23958804

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide (CID 15998852) is N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Br)cc4)c3)CC2)c1C.
What is the InChIKey of N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The InChIKey is HHPXVBVMVIIKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN3O3S/c1-17-4-3-5-24(18(17)2)29-12-14-30(15-13-29)34(32,33)21-10-11-23(27)22(16-21)25(31)28-20-8-6-19(26)7-9-20/h3-11,16H,12-15H2,1-2H3,(H,28,31).
What are the key properties of N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 546.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 15998852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).