1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine

C15H17BrN4O4S — CID 23910655

IUPAC1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine
SMILESCn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1N1CCCCC1
InChIInChI=1S/C15H17BrN4O4S/c1-18-14(19-9-3-2-4-10-19)13(16)17-15(18)25(23,24)12-7-5-11(6-8-12)20(21)22/h5-8H,2-4,9-10H2,1H3
InChIKeyQQPACYIHEDPJHA-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.91
Rot. Bonds4

About 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine

1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine (PubChem CID 23910655) has the molecular formula C15H17BrN4O4S and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine
PubChem CID23910655
Molecular FormulaC15H17BrN4O4S
Molecular Weight429.30 g/mol
Exact Mass428.02
IUPAC Name1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine
SMILESCn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1N1CCCCC1
InChIInChI=1S/C15H17BrN4O4S/c1-18-14(19-9-3-2-4-10-19)13(16)17-15(18)25(23,24)12-7-5-11(6-8-12)20(21)22/h5-8H,2-4,9-10H2,1H3
InChIKeyQQPACYIHEDPJHA-UHFFFAOYSA-N
XLogP2.91
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine (CID 23910655) is 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine is Cn1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc(Br)c1N1CCCCC1.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine?
The InChIKey is QQPACYIHEDPJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4S/c1-18-14(19-9-3-2-4-10-19)13(16)17-15(18)25(23,24)12-7-5-11(6-8-12)20(21)22/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine?
1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine has a molecular weight of 429.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(4-nitrophenyl)sulfonylimidazol-4-yl]piperidine is sourced from PubChem (CID 23910655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).