6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride

C12H15BrClN3O4S — CID 119961825

IUPAC6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.O=C1COc2cc(S(=O)(=O)N3CCNCC3)c(Br)cc2N1
InChIInChI=1S/C12H14BrN3O4S.ClH/c13-8-5-9-10(20-7-12(17)15-9)6-11(8)21(18,19)16-3-1-14-2-4-16;/h5-6,14H,1-4,7H2,(H,15,17);1H
InChIKeyRPFIGFGAHUQKKW-UHFFFAOYSA-N
MW412.69 g/mol
LogP0.80
Rot. Bonds2

About 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride

6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 119961825) has the molecular formula C12H15BrClN3O4S and a molecular weight of 412.69 g/mol. Its IUPAC name is 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID119961825
Molecular FormulaC12H15BrClN3O4S
Molecular Weight412.69 g/mol
Exact Mass410.97
IUPAC Name6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.O=C1COc2cc(S(=O)(=O)N3CCNCC3)c(Br)cc2N1
InChIInChI=1S/C12H14BrN3O4S.ClH/c13-8-5-9-10(20-7-12(17)15-9)6-11(8)21(18,19)16-3-1-14-2-4-16;/h5-6,14H,1-4,7H2,(H,15,17);1H
InChIKeyRPFIGFGAHUQKKW-UHFFFAOYSA-N
XLogP0.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.69
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119967195
6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119961805
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079
6-bromo-7-(1,4-diazepan-1-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 119963511
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride (CID 119961825) is 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride is Cl.O=C1COc2cc(S(=O)(=O)N3CCNCC3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is RPFIGFGAHUQKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4S.ClH/c13-8-5-9-10(20-7-12(17)15-9)6-11(8)21(18,19)16-3-1-14-2-4-16;/h5-6,14H,1-4,7H2,(H,15,17);1H.
What are the key properties of 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride?
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 412.69 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 119961825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).