(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C17H15BrFN3O5S — CID 112826312

IUPAC(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15BrFN3O5S/c18-13-9-12(10-14(19)11-13)17(23)20-5-7-21(8-6-20)28(26,27)16-4-2-1-3-15(16)22(24)25/h1-4,9-11H,5-8H2
InChIKeyGKEZAXPAKJTKHJ-UHFFFAOYSA-N
MW472.29 g/mol
LogP2.64
Rot. Bonds4

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

(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 112826312) has the molecular formula C17H15BrFN3O5S and a molecular weight of 472.29 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID112826312
Molecular FormulaC17H15BrFN3O5S
Molecular Weight472.29 g/mol
Exact Mass470.99
IUPAC Name(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15BrFN3O5S/c18-13-9-12(10-14(19)11-13)17(23)20-5-7-21(8-6-20)28(26,27)16-4-2-1-3-15(16)22(24)25/h1-4,9-11H,5-8H2
InChIKeyGKEZAXPAKJTKHJ-UHFFFAOYSA-N
XLogP2.64
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 52.64
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

(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 42993440
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 112826312) is (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1cc(F)cc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GKEZAXPAKJTKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O5S/c18-13-9-12(10-14(19)11-13)17(23)20-5-7-21(8-6-20)28(26,27)16-4-2-1-3-15(16)22(24)25/h1-4,9-11H,5-8H2.
What are the key properties of (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 472.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 112826312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).