5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole

C22H24N4O6S — CID 46335668

IUPAC5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole
SMILESCOc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H24N4O6S/c1-15-16(2)23-32-22(15)17-4-9-20(31-3)21(14-17)33(29,30)25-12-10-24(11-13-25)18-5-7-19(8-6-18)26(27)28/h4-9,14H,10-13H2,1-3H3
InChIKeyKUTHMQKLSVPXRX-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.39
Rot. Bonds6

About 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole

5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole (PubChem CID 46335668) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole
PubChem CID46335668
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole
SMILESCOc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H24N4O6S/c1-15-16(2)23-32-22(15)17-4-9-20(31-3)21(14-17)33(29,30)25-12-10-24(11-13-25)18-5-7-19(8-6-18)26(27)28/h4-9,14H,10-13H2,1-3H3
InChIKeyKUTHMQKLSVPXRX-UHFFFAOYSA-N
XLogP3.39
TPSA119.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole
CID 20935061
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfinylphenyl]-3-methyl-1,2-oxazole
CID 163952648
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
8-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 20935529

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole?
The IUPAC name of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole (CID 46335668) is 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole.
What is the SMILES notation for 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole?
The canonical SMILES for 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole is COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole?
The InChIKey is KUTHMQKLSVPXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-15-16(2)23-32-22(15)17-4-9-20(31-3)21(14-17)33(29,30)25-12-10-24(11-13-25)18-5-7-19(8-6-18)26(27)28/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole?
5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole has a molecular weight of 472.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]-3,4-dimethyl-1,2-oxazole is sourced from PubChem (CID 46335668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).