(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C18H18BrN3O5S — CID 26868378

IUPAC(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H18BrN3O5S/c1-13-6-7-14(22(24)25)12-17(13)28(26,27)21-10-8-20(9-11-21)18(23)15-4-2-3-5-16(15)19/h2-7,12H,8-11H2,1H3
InChIKeyHJHGHKFLZFZCFV-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.81
Rot. Bonds4

About (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26868378) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26868378
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H18BrN3O5S/c1-13-6-7-14(22(24)25)12-17(13)28(26,27)21-10-8-20(9-11-21)18(23)15-4-2-3-5-16(15)19/h2-7,12H,8-11H2,1H3
InChIKeyHJHGHKFLZFZCFV-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

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360
(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 38118385
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 60553933
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 26868378) is (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HJHGHKFLZFZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-13-6-7-14(22(24)25)12-17(13)28(26,27)21-10-8-20(9-11-21)18(23)15-4-2-3-5-16(15)19/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]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 (2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26868378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).