6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

C12H15BrClN3O4S — CID 119967195

IUPAC6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCl.O=C1COc2cc(S(=O)(=O)NC3CCNC3)c(Br)cc2N1
InChIInChI=1S/C12H14BrN3O4S.ClH/c13-8-3-9-10(20-6-12(17)15-9)4-11(8)21(18,19)16-7-1-2-14-5-7;/h3-4,7,14,16H,1-2,5-6H2,(H,15,17);1H
InChIKeyDCBYOOFWXIDGLI-UHFFFAOYSA-N
MW412.69 g/mol
LogP0.84
Rot. Bonds3

About 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (PubChem CID 119967195) has the molecular formula C12H15BrClN3O4S and a molecular weight of 412.69 g/mol. Its IUPAC name is 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound Name6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
PubChem CID119967195
Molecular FormulaC12H15BrClN3O4S
Molecular Weight412.69 g/mol
Exact Mass410.97
IUPAC Name6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCl.O=C1COc2cc(S(=O)(=O)NC3CCNC3)c(Br)cc2N1
InChIInChI=1S/C12H14BrN3O4S.ClH/c13-8-3-9-10(20-6-12(17)15-9)4-11(8)21(18,19)16-7-1-2-14-5-7;/h3-4,7,14,16H,1-2,5-6H2,(H,15,17);1H
InChIKeyDCBYOOFWXIDGLI-UHFFFAOYSA-N
XLogP0.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.69
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
6-bromo-2-oxo-N-[(3R)-piperidin-3-yl]-1,3-dihydroindole-5-sulfonamide
CID 104645670
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
N-cycloheptyl-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 5312260
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
6-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681754
6-chloro-2-oxo-N-[(3R)-pyrrolidin-3-yl]-1,3-dihydroindole-5-sulfonamide
CID 79684934
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The IUPAC name of 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (CID 119967195) is 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.
What is the SMILES notation for 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The canonical SMILES for 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is Cl.O=C1COc2cc(S(=O)(=O)NC3CCNC3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The InChIKey is DCBYOOFWXIDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4S.ClH/c13-8-3-9-10(20-6-12(17)15-9)4-11(8)21(18,19)16-7-1-2-14-5-7;/h3-4,7,14,16H,1-2,5-6H2,(H,15,17);1H.
What are the key properties of 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride has a molecular weight of 412.69 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119967195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).