4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide

C12H16BrN3O4S — CID 107800988

IUPAC4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H16BrN3O4S/c13-8-3-4-10(12(14)15-17)11(6-8)16-21(18,19)7-9-2-1-5-20-9/h3-4,6,9,16-17H,1-2,5,7H2,(H2,14,15)
InChIKeySNPXUTJBDTUMEB-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.46
Rot. Bonds5

About 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide

4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide (PubChem CID 107800988) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
PubChem CID107800988
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H16BrN3O4S/c13-8-3-4-10(12(14)15-17)11(6-8)16-21(18,19)7-9-2-1-5-20-9/h3-4,6,9,16-17H,1-2,5,7H2,(H2,14,15)
InChIKeySNPXUTJBDTUMEB-UHFFFAOYSA-N
XLogP1.46
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011
4-bromo-N'-hydroxy-2-(sulfamoylamino)benzenecarboximidamide
CID 107800975
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
N-[2-(bromomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 113271470
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
N-[2-(methylaminomethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 63247176
3-chloro-4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247341
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide (CID 107800988) is 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1NS(=O)(=O)CC1CCCO1.
What is the InChIKey of 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide?
The InChIKey is SNPXUTJBDTUMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c13-8-3-4-10(12(14)15-17)11(6-8)16-21(18,19)7-9-2-1-5-20-9/h3-4,6,9,16-17H,1-2,5,7H2,(H2,14,15).
What are the key properties of 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide?
4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide has a molecular weight of 378.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-(oxolan-2-ylmethylsulfonylamino)benzenecarboximidamide is sourced from PubChem (CID 107800988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).