6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

C12H17BrClN3O4S — CID 120824627

IUPAC6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCNC(C)CNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2.Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-7(14-2)5-15-21(18,19)11-4-10-9(3-8(11)13)16-12(17)6-20-10;/h3-4,7,14-15H,5-6H2,1-2H3,(H,16,17);1H
InChIKeyAQEMZHFPSLYECY-UHFFFAOYSA-N
MW414.71 g/mol
LogP1.09
Rot. Bonds5

About 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (PubChem CID 120824627) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound Name6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
PubChem CID120824627
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC Name6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCNC(C)CNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2.Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-7(14-2)5-15-21(18,19)11-4-10-9(3-8(11)13)16-12(17)6-20-10;/h3-4,7,14-15H,5-6H2,1-2H3,(H,16,17);1H
InChIKeyAQEMZHFPSLYECY-UHFFFAOYSA-N
XLogP1.09
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014
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
2,4-dibromo-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824508
2,5-dibromo-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824923
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825
2,5-dibromo-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824924
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079
2-bromo-5-chloro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825163

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The IUPAC name of 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (CID 120824627) is 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.
What is the SMILES notation for 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The canonical SMILES for 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is CNC(C)CNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2.Cl.
What is the InChIKey of 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The InChIKey is AQEMZHFPSLYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c1-7(14-2)5-15-21(18,19)11-4-10-9(3-8(11)13)16-12(17)6-20-10;/h3-4,7,14-15H,5-6H2,1-2H3,(H,16,17);1H.
What are the key properties of 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 120824627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).