6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole

C12H14ClN3O3S — CID 166603660

IUPAC6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
SMILESCS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C12H14ClN3O3S/c1-20(17,18)16-6-4-15(5-7-16)12-14-10-3-2-9(13)8-11(10)19-12/h2-3,8H,4-7H2,1H3
InChIKeyPTPOBPANUOVARB-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.56
Rot. Bonds2

About 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole

6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 166603660) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID166603660
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
SMILESCS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C12H14ClN3O3S/c1-20(17,18)16-6-4-15(5-7-16)12-14-10-3-2-9(13)8-11(10)19-12/h2-3,8H,4-7H2,1H3
InChIKeyPTPOBPANUOVARB-UHFFFAOYSA-N
XLogP1.56
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole (CID 166603660) is 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole is CS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3o2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is PTPOBPANUOVARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-20(17,18)16-6-4-15(5-7-16)12-14-10-3-2-9(13)8-11(10)19-12/h2-3,8H,4-7H2,1H3.
What are the key properties of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole?
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 315.78 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 166603660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).