5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide

C12H16BrNO5S — CID 103848139

IUPAC5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC1(O)CCOC1
InChIInChI=1S/C12H16BrNO5S/c1-18-10-3-2-9(13)6-11(10)20(16,17)14-7-12(15)4-5-19-8-12/h2-3,6,14-15H,4-5,7-8H2,1H3
InChIKeyPHNNRZNKVCVLSM-UHFFFAOYSA-N
MW366.23 g/mol
LogP0.89
Rot. Bonds5

About 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide

5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 103848139) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID103848139
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCC1(O)CCOC1
InChIInChI=1S/C12H16BrNO5S/c1-18-10-3-2-9(13)6-11(10)20(16,17)14-7-12(15)4-5-19-8-12/h2-3,6,14-15H,4-5,7-8H2,1H3
InChIKeyPHNNRZNKVCVLSM-UHFFFAOYSA-N
XLogP0.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide
CID 106299135
N-[(1-aminocycloheptyl)methyl]-5-bromo-2-methoxybenzenesulfonamide;hydrochloride
CID 119998568
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 103848152
4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099294
5-bromo-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide
CID 103896516
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
methyl 3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]thiophene-2-carboxylate
CID 103848035
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799
5-bromo-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 2059491
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
2-chloro-4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848197

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide (CID 103848139) is 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCC1(O)CCOC1.
What is the InChIKey of 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is PHNNRZNKVCVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-18-10-3-2-9(13)6-11(10)20(16,17)14-7-12(15)4-5-19-8-12/h2-3,6,14-15H,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide?
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 366.23 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 103848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).