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

C18H18BrN3O5S — CID 26559298

IUPAC[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18BrN3O5S/c1-13-11-14(5-6-17(13)22(24)25)18(23)20-7-9-21(10-8-20)28(26,27)16-4-2-3-15(19)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyINGXTJWOSOWBHO-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.81
Rot. Bonds4

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

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 26559298) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID26559298
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18BrN3O5S/c1-13-11-14(5-6-17(13)22(24)25)18(23)20-7-9-21(10-8-20)28(26,27)16-4-2-3-15(19)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyINGXTJWOSOWBHO-UHFFFAOYSA-N
XLogP2.81
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.81
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-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
4-methyl-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962586
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 29230353
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 26064816

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 26559298) is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is INGXTJWOSOWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-13-11-14(5-6-17(13)22(24)25)18(23)20-7-9-21(10-8-20)28(26,27)16-4-2-3-15(19)12-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 468.33 g/mol, XLogP of 2.81, 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-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 26559298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).