2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide

C14H22BrNO3S — CID 114362999

IUPAC2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(CO)cc(C)c1Br
InChIInChI=1S/C14H22BrNO3S/c1-5-6-11(3)16(4)20(18,19)13-8-12(9-17)7-10(2)14(13)15/h7-8,11,17H,5-6,9H2,1-4H3
InChIKeyCFHZMYTUQNJGAY-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.06
Rot. Bonds6

About 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide

2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 114362999) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID114362999
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(CO)cc(C)c1Br
InChIInChI=1S/C14H22BrNO3S/c1-5-6-11(3)16(4)20(18,19)13-8-12(9-17)7-10(2)14(13)15/h7-8,11,17H,5-6,9H2,1-4H3
InChIKeyCFHZMYTUQNJGAY-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269
2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
4-(hydroxymethyl)-2-methoxy-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 102703965
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602
2-bromo-N-(furan-3-ylmethyl)-5-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
CID 114363049
[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363195
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide (CID 114362999) is 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(CO)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is CFHZMYTUQNJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-5-6-11(3)16(4)20(18,19)13-8-12(9-17)7-10(2)14(13)15/h7-8,11,17H,5-6,9H2,1-4H3.
What are the key properties of 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide?
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 114362999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).