1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one

C23H24N4O6S — CID 43054208

IUPAC1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C23H24N4O6S/c1-17-7-8-19(27(29)30)15-21(17)34(31,32)26-13-11-25(12-14-26)23(28)10-9-22-24-16-20(33-22)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3
InChIKeyVJJBPYAVOWHNIM-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one (PubChem CID 43054208) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
PubChem CID43054208
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1
InChIInChI=1S/C23H24N4O6S/c1-17-7-8-19(27(29)30)15-21(17)34(31,32)26-13-11-25(12-14-26)23(28)10-9-22-24-16-20(33-22)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3
InChIKeyVJJBPYAVOWHNIM-UHFFFAOYSA-N
XLogP3.02
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.02
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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Related Compounds

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 38117056
4-methyl-5-[4-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16623138
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 16596845
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 26064309
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
3-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26868373
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55863531
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41331628

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one (CID 43054208) is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1.
What is the InChIKey of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one?
The InChIKey is VJJBPYAVOWHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-17-7-8-19(27(29)30)15-21(17)34(31,32)26-13-11-25(12-14-26)23(28)10-9-22-24-16-20(33-22)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3.
What are the key properties of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one?
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one has a molecular weight of 484.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one is sourced from PubChem (CID 43054208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).