5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C13H16BrNO4S — CID 80602276

IUPAC5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C13H16BrNO4S/c1-18-12-4-2-8(14)6-13(12)20(16,17)15-10-7-9-3-5-11(10)19-9/h2,4,6,9-11,15H,3,5,7H2,1H3
InChIKeyVHSZMJBRPPAWJF-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.06
Rot. Bonds4

About 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80602276) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80602276
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C13H16BrNO4S/c1-18-12-4-2-8(14)6-13(12)20(16,17)15-10-7-9-3-5-11(10)19-9/h2,4,6,9-11,15H,3,5,7H2,1H3
InChIKeyVHSZMJBRPPAWJF-UHFFFAOYSA-N
XLogP2.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminocyclohexyl)-5-bromo-2-methoxybenzenesulfonamide
CID 61038243
5-bromo-2-methoxy-N-(3-methylcyclobutyl)benzenesulfonamide
CID 113248092
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602182
4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
5-bromo-N-[(1S)-1-cyclopropylethyl]-2-methoxybenzenesulfonamide
CID 8817191
5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
5-bromo-2-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 103743726
trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 95789130
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811
5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 25040467
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
CID 115625397
4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191150

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80602276) is 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NC1CC2CCC1O2.
What is the InChIKey of 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is VHSZMJBRPPAWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-18-12-4-2-8(14)6-13(12)20(16,17)15-10-7-9-3-5-11(10)19-9/h2,4,6,9-11,15H,3,5,7H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 362.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80602276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).