4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline

C19H19BrN4O2S — CID 154752797

IUPAC4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
SMILESO=S(=O)(CBr)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C19H19BrN4O2S/c20-14-27(25,26)24-12-10-23(11-13-24)19-16-8-4-5-9-17(16)21-18(22-19)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyQQFJZSHEKVPEJA-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.10
Rot. Bonds4

About 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline

4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline (PubChem CID 154752797) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline.

Molecular Properties

Compound Name4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
PubChem CID154752797
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
SMILESO=S(=O)(CBr)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C19H19BrN4O2S/c20-14-27(25,26)24-12-10-23(11-13-24)19-16-8-4-5-9-17(16)21-18(22-19)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyQQFJZSHEKVPEJA-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26454973
4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline
CID 1191881
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
CID 2563217
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline
CID 55515853
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 141288937
2-pyridin-4-yl-4-pyrrolidin-1-ylquinazoline
CID 659763
7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 46133835
4-(4-benzylpiperidin-1-yl)-2-phenylquinazoline
CID 10177767
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 71454922
4-piperidin-1-yl-2-pyridin-4-ylquinazoline
CID 820815
2-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinazoline
CID 62993464
4-(4-ethylpiperazin-1-yl)-2-(4-methylphenyl)quinazoline;hydrochloride
CID 2790962

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
The IUPAC name of 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline (CID 154752797) is 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline.
What is the SMILES notation for 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
The canonical SMILES for 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline is O=S(=O)(CBr)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
The InChIKey is QQFJZSHEKVPEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c20-14-27(25,26)24-12-10-23(11-13-24)19-16-8-4-5-9-17(16)21-18(22-19)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline?
4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline has a molecular weight of 447.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-phenylquinazoline is sourced from PubChem (CID 154752797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).