2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide

C14H20BrNO4S — CID 106014412

IUPAC2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCCCO1)c1cc(CO)ccc1Br
InChIInChI=1S/C14H20BrNO4S/c15-13-5-4-11(10-17)9-14(13)21(18,19)16-7-6-12-3-1-2-8-20-12/h4-5,9,12,16-17H,1-3,6-8,10H2
InChIKeyDVSPSOYHDCTBOM-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.18
Rot. Bonds6

About 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide

2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide (PubChem CID 106014412) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
PubChem CID106014412
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCCCO1)c1cc(CO)ccc1Br
InChIInChI=1S/C14H20BrNO4S/c15-13-5-4-11(10-17)9-14(13)21(18,19)16-7-6-12-3-1-2-8-20-12/h4-5,9,12,16-17H,1-3,6-8,10H2
InChIKeyDVSPSOYHDCTBOM-UHFFFAOYSA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
2-bromo-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 51076370
4-bromo-3-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990999
2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002108
4-cyano-2-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990968
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
2-[4-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetic acid
CID 61039961
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
N-[4-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 51076373
1,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 154837421
2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363296
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide (CID 106014412) is 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCC1CCCCO1)c1cc(CO)ccc1Br.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is DVSPSOYHDCTBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c15-13-5-4-11(10-17)9-14(13)21(18,19)16-7-6-12-3-1-2-8-20-12/h4-5,9,12,16-17H,1-3,6-8,10H2.
What are the key properties of 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide?
2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106014412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).