4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole

C32H28ClN3O3S — CID 18826518

IUPAC4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H28ClN3O3S/c33-28-19-11-10-18-27(28)30-34-31(40(37,38)26-16-8-3-9-17-26)32(39-30)36-22-20-35(21-23-36)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2
InChIKeyXXBXEBNZQLXQQY-UHFFFAOYSA-N
MW570.11 g/mol
LogP6.74
Rot. Bonds7

About 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole

4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole (PubChem CID 18826518) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole
PubChem CID18826518
Molecular FormulaC32H28ClN3O3S
Molecular Weight570.11 g/mol
Exact Mass569.15
IUPAC Name4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H28ClN3O3S/c33-28-19-11-10-18-27(28)30-34-31(40(37,38)26-16-8-3-9-17-26)32(39-30)36-22-20-35(21-23-36)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2
InChIKeyXXBXEBNZQLXQQY-UHFFFAOYSA-N
XLogP6.74
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole (CID 18826518) is 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole is O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole?
The InChIKey is XXBXEBNZQLXQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c33-28-19-11-10-18-27(28)30-34-31(40(37,38)26-16-8-3-9-17-26)32(39-30)36-22-20-35(21-23-36)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2.
What are the key properties of 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole?
4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole has a molecular weight of 570.11 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(4-benzhydrylpiperazin-1-yl)-2-(2-chlorophenyl)-1,3-oxazole is sourced from PubChem (CID 18826518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).