5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole

C13H16BrN3O3S — CID 12507006

IUPAC5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCN1CCN(S(=O)(=O)Cc2noc3ccc(Br)cc23)CC1
InChIInChI=1S/C13H16BrN3O3S/c1-16-4-6-17(7-5-16)21(18,19)9-12-11-8-10(14)2-3-13(11)20-15-12/h2-3,8H,4-7,9H2,1H3
InChIKeyANNCYFPDTNLQJN-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.67
Rot. Bonds3

About 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole

5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole (PubChem CID 12507006) has the molecular formula C13H16BrN3O3S and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole
PubChem CID12507006
Molecular FormulaC13H16BrN3O3S
Molecular Weight374.26 g/mol
Exact Mass373.01
IUPAC Name5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCN1CCN(S(=O)(=O)Cc2noc3ccc(Br)cc23)CC1
InChIInChI=1S/C13H16BrN3O3S/c1-16-4-6-17(7-5-16)21(18,19)9-12-11-8-10(14)2-3-13(11)20-15-12/h2-3,8H,4-7,9H2,1H3
InChIKeyANNCYFPDTNLQJN-UHFFFAOYSA-N
XLogP1.67
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole (CID 12507006) is 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole is CN1CCN(S(=O)(=O)Cc2noc3ccc(Br)cc23)CC1.
What is the InChIKey of 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is ANNCYFPDTNLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S/c1-16-4-6-17(7-5-16)21(18,19)9-12-11-8-10(14)2-3-13(11)20-15-12/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole?
5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 374.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 12507006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).