(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C18H17BrF2N2O4S — CID 41275187

IUPAC(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1Br
InChIInChI=1S/C18H17BrF2N2O4S/c1-27-16-5-2-12(10-14(16)19)18(24)22-6-8-23(9-7-22)28(25,26)17-11-13(20)3-4-15(17)21/h2-5,10-11H,6-9H2,1H3
InChIKeyAWMUSPNSSIJICG-UHFFFAOYSA-N
MW475.31 g/mol
LogP2.88
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 41275187) has the molecular formula C18H17BrF2N2O4S and a molecular weight of 475.31 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID41275187
Molecular FormulaC18H17BrF2N2O4S
Molecular Weight475.31 g/mol
Exact Mass474.01
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1Br
InChIInChI=1S/C18H17BrF2N2O4S/c1-27-16-5-2-12(10-14(16)19)18(24)22-6-8-23(9-7-22)28(25,26)17-11-13(20)3-4-15(17)21/h2-5,10-11H,6-9H2,1H3
InChIKeyAWMUSPNSSIJICG-UHFFFAOYSA-N
XLogP2.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 41275105
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 18118416
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
1,3-benzodioxol-5-yl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370807
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78868151
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxy-5-phenylthiophen-2-yl)methanone
CID 55824955
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 6737075
[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23964874
cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 41275187) is (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AWMUSPNSSIJICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O4S/c1-27-16-5-2-12(10-14(16)19)18(24)22-6-8-23(9-7-22)28(25,26)17-11-13(20)3-4-15(17)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 475.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 41275187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).