6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

C13H17BrClN3O4S — CID 119974450

IUPAC6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCl.O=C1COc2cc(S(=O)(=O)NCC3CCCN3)c(Br)cc2N1
InChIInChI=1S/C13H16BrN3O4S.ClH/c14-9-4-10-11(21-7-13(18)17-10)5-12(9)22(19,20)16-6-8-2-1-3-15-8;/h4-5,8,15-16H,1-3,6-7H2,(H,17,18);1H
InChIKeySBTGLLCGPOKJRN-UHFFFAOYSA-N
MW426.72 g/mol
LogP1.23
Rot. Bonds4

About 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (PubChem CID 119974450) has the molecular formula C13H17BrClN3O4S and a molecular weight of 426.72 g/mol. Its IUPAC name is 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound Name6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
PubChem CID119974450
Molecular FormulaC13H17BrClN3O4S
Molecular Weight426.72 g/mol
Exact Mass424.98
IUPAC Name6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCl.O=C1COc2cc(S(=O)(=O)NCC3CCCN3)c(Br)cc2N1
InChIInChI=1S/C13H16BrN3O4S.ClH/c14-9-4-10-11(21-7-13(18)17-10)5-12(9)22(19,20)16-6-8-2-1-3-15-8;/h4-5,8,15-16H,1-3,6-7H2,(H,17,18);1H
InChIKeySBTGLLCGPOKJRN-UHFFFAOYSA-N
XLogP1.23
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.72
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-oxo-N-(pyrrolidin-2-ylmethyl)-1,3-dihydroindole-5-sulfonamide
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6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
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6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
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2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
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6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
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5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974330
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The IUPAC name of 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (CID 119974450) is 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.
What is the SMILES notation for 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The canonical SMILES for 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is Cl.O=C1COc2cc(S(=O)(=O)NCC3CCCN3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The InChIKey is SBTGLLCGPOKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S.ClH/c14-9-4-10-11(21-7-13(18)17-10)5-12(9)22(19,20)16-6-8-2-1-3-15-8;/h4-5,8,15-16H,1-3,6-7H2,(H,17,18);1H.
What are the key properties of 6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride has a molecular weight of 426.72 g/mol, XLogP of 1.23, 4 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-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119974450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).