5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole

C13H16ClN3O3S — CID 121331050

IUPAC5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2cc(Cl)cc(S(C)(=O)=O)c2o1
InChIInChI=1S/C13H16ClN3O3S/c1-8-7-15-3-4-17(8)13-16-10-5-9(14)6-11(12(10)20-13)21(2,18)19/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyIBJRTCKJQULBPH-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.68
Rot. Bonds2

About 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole

5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole (PubChem CID 121331050) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
PubChem CID121331050
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2cc(Cl)cc(S(C)(=O)=O)c2o1
InChIInChI=1S/C13H16ClN3O3S/c1-8-7-15-3-4-17(8)13-16-10-5-9(14)6-11(12(10)20-13)21(2,18)19/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyIBJRTCKJQULBPH-UHFFFAOYSA-N
XLogP1.68
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole (CID 121331050) is 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole is CC1CNCCN1c1nc2cc(Cl)cc(S(C)(=O)=O)c2o1.
What is the InChIKey of 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole?
The InChIKey is IBJRTCKJQULBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-8-7-15-3-4-17(8)13-16-10-5-9(14)6-11(12(10)20-13)21(2,18)19/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole?
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole has a molecular weight of 329.81 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 121331050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).