[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

C18H17BrFN3O5S — CID 55771240

IUPAC[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17BrFN3O5S/c1-12-16(20)9-13(10-17(12)23(25)26)18(24)21-5-7-22(8-6-21)29(27,28)15-4-2-3-14(19)11-15/h2-4,9-11H,5-8H2,1H3
InChIKeyCRFWPBDKUXTCCL-UHFFFAOYSA-N
MW486.32 g/mol
LogP2.95
Rot. Bonds4

About [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (PubChem CID 55771240) has the molecular formula C18H17BrFN3O5S and a molecular weight of 486.32 g/mol. Its IUPAC name is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
PubChem CID55771240
Molecular FormulaC18H17BrFN3O5S
Molecular Weight486.32 g/mol
Exact Mass485.01
IUPAC Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17BrFN3O5S/c1-12-16(20)9-13(10-17(12)23(25)26)18(24)21-5-7-22(8-6-21)29(27,28)15-4-2-3-14(19)11-15/h2-4,9-11H,5-8H2,1H3
InChIKeyCRFWPBDKUXTCCL-UHFFFAOYSA-N
XLogP2.95
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 26559298
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55770760
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509810
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38665066
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 112826312
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 29230353
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (CID 55771240) is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is Cc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The InChIKey is CRFWPBDKUXTCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O5S/c1-12-16(20)9-13(10-17(12)23(25)26)18(24)21-5-7-22(8-6-21)29(27,28)15-4-2-3-14(19)11-15/h2-4,9-11H,5-8H2,1H3.
What are the key properties of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone has a molecular weight of 486.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 55771240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).