5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide

C13H18BrNO5S — CID 106299135

IUPAC5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H18BrNO5S/c1-19-11-3-2-10(14)8-12(11)21(17,18)15-13(9-16)4-6-20-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyHDLULLYBVXSDQU-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.28
Rot. Bonds5

About 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide

5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide (PubChem CID 106299135) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide
PubChem CID106299135
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H18BrNO5S/c1-19-11-3-2-10(14)8-12(11)21(17,18)15-13(9-16)4-6-20-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyHDLULLYBVXSDQU-UHFFFAOYSA-N
XLogP1.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299191
5-bromo-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide
CID 103896516
5-bromo-N-(1-ethylcyclobutyl)-2-methoxybenzenesulfonamide
CID 113248620
N-[1-(hydroxymethyl)cyclobutyl]-2,5-dimethoxybenzenesulfonamide
CID 115902986
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide
CID 103848139
3-bromo-N-[1-(hydroxymethyl)cyclopropyl]-4-methoxybenzenesulfonamide
CID 115902962
5-amino-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzenesulfonamide
CID 106296774
5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]sulfamoyl]furan-2-carboxylic acid
CID 106297009
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110292799
2,4-dibromo-N-[1-(hydroxymethyl)cyclobutyl]benzenesulfonamide
CID 115903054
N-[4-(hydroxymethyl)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 106298861
N-[(1-aminocycloheptyl)methyl]-5-bromo-2-methoxybenzenesulfonamide;hydrochloride
CID 119998568

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide (CID 106299135) is 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NC1(CO)CCOCC1.
What is the InChIKey of 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide?
The InChIKey is HDLULLYBVXSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-19-11-3-2-10(14)8-12(11)21(17,18)15-13(9-16)4-6-20-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3.
What are the key properties of 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide?
5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide has a molecular weight of 380.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 106299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).