(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C17H14BrF3N2O3S — CID 55704253

IUPAC(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C17H14BrF3N2O3S/c18-12-8-11(9-13(19)10-12)17(24)22-4-6-23(7-5-22)27(25,26)16-14(20)2-1-3-15(16)21/h1-3,8-10H,4-7H2
InChIKeyABJRBDHIGJAMSC-UHFFFAOYSA-N
MW463.28 g/mol
LogP3.01
Rot. Bonds3

About (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55704253) has the molecular formula C17H14BrF3N2O3S and a molecular weight of 463.28 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55704253
Molecular FormulaC17H14BrF3N2O3S
Molecular Weight463.28 g/mol
Exact Mass461.99
IUPAC Name(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C17H14BrF3N2O3S/c18-12-8-11(9-13(19)10-12)17(24)22-4-6-23(7-5-22)27(25,26)16-14(20)2-1-3-15(16)21/h1-3,8-10H,4-7H2
InChIKeyABJRBDHIGJAMSC-UHFFFAOYSA-N
XLogP3.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 112826312
[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46472827
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 166185922
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 31927908
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9370334
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 43059571

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55704253) is (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1cc(F)cc(Br)c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ABJRBDHIGJAMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O3S/c18-12-8-11(9-13(19)10-12)17(24)22-4-6-23(7-5-22)27(25,26)16-14(20)2-1-3-15(16)21/h1-3,8-10H,4-7H2.
What are the key properties of (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 463.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55704253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).