3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole

C17H16N4O5S — CID 118715359

IUPAC3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1
InChIInChI=1S/C17H16N4O5S/c22-21(23)13-5-7-14(8-6-13)27(24,25)20-11-9-19(10-12-20)17-15-3-1-2-4-16(15)26-18-17/h1-8H,9-12H2
InChIKeyQANFEDJJGMIMPK-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.25
Rot. Bonds4

About 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole

3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole (PubChem CID 118715359) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
PubChem CID118715359
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1
InChIInChI=1S/C17H16N4O5S/c22-21(23)13-5-7-14(8-6-13)27(24,25)20-11-9-19(10-12-20)17-15-3-1-2-4-16(15)26-18-17/h1-8H,9-12H2
InChIKeyQANFEDJJGMIMPK-UHFFFAOYSA-N
XLogP2.25
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.25
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 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
The IUPAC name of 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole (CID 118715359) is 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
The InChIKey is QANFEDJJGMIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c22-21(23)13-5-7-14(8-6-13)27(24,25)20-11-9-19(10-12-20)17-15-3-1-2-4-16(15)26-18-17/h1-8H,9-12H2.
What are the key properties of 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole?
3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole has a molecular weight of 388.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 118715359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).