2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide

C13H18BrNO4S — CID 106002108

IUPAC2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCOC1)c1ccc(CO)cc1Br
InChIInChI=1S/C13H18BrNO4S/c14-12-7-11(8-16)1-2-13(12)20(17,18)15-5-3-10-4-6-19-9-10/h1-2,7,10,15-16H,3-6,8-9H2
InChIKeyAOBWKBRHNUPSQI-UHFFFAOYSA-N
MW364.26 g/mol
LogP1.65
Rot. Bonds6

About 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide

2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 106002108) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID106002108
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCOC1)c1ccc(CO)cc1Br
InChIInChI=1S/C13H18BrNO4S/c14-12-7-11(8-16)1-2-13(12)20(17,18)15-5-3-10-4-6-19-9-10/h1-2,7,10,15-16H,3-6,8-9H2
InChIKeyAOBWKBRHNUPSQI-UHFFFAOYSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092876
5-(hydroxymethyl)-2-methoxy-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002086
2-fluoro-4-(hydroxymethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 79187243
2-fluoro-5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092820
4-chloro-3-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002146
5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106002154
2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 106014412
[3-bromo-4-(oxetan-3-ylsulfonyl)phenyl]methanol
CID 117492183
2-bromo-N-(2-cyclopropyloxolan-3-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106001891
N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine
CID 113415247
2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718
5-(ethylaminomethyl)-2-methyl-N-[2-(oxolan-3-yl)ethyl]furan-3-sulfonamide
CID 106092877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 106002108) is 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCC1CCOC1)c1ccc(CO)cc1Br.
What is the InChIKey of 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is AOBWKBRHNUPSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c14-12-7-11(8-16)1-2-13(12)20(17,18)15-5-3-10-4-6-19-9-10/h1-2,7,10,15-16H,3-6,8-9H2.
What are the key properties of 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106002108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).