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

C15H16N4O6S — CID 55339444

IUPAC(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)no1
InChIInChI=1S/C15H16N4O6S/c1-11-9-14(16-25-11)15(20)17-5-7-18(8-6-17)26(23,24)13-4-2-3-12(10-13)19(21)22/h2-4,9-10H,5-8H2,1H3
InChIKeyYHEFLEFTQPOWMW-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.04
Rot. Bonds4

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

(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55339444) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55339444
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)no1
InChIInChI=1S/C15H16N4O6S/c1-11-9-14(16-25-11)15(20)17-5-7-18(8-6-17)26(23,24)13-4-2-3-12(10-13)19(21)22/h2-4,9-10H,5-8H2,1H3
InChIKeyYHEFLEFTQPOWMW-UHFFFAOYSA-N
XLogP1.04
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.04
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

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51146569
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
(Z)-2-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 47802236
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 55339444) is (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YHEFLEFTQPOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-11-9-14(16-25-11)15(20)17-5-7-18(8-6-17)26(23,24)13-4-2-3-12(10-13)19(21)22/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 380.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55339444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).