4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide

C12H18BrNO7S — CID 50876949

IUPAC4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC(CO)(CO)CO)c(OC)cc1Br
InChIInChI=1S/C12H18BrNO7S/c1-20-9-4-11(10(21-2)3-8(9)13)22(18,19)14-12(5-15,6-16)7-17/h3-4,14-17H,5-7H2,1-2H3
InChIKeyQHPAJISWPLLLHB-UHFFFAOYSA-N
MW400.25 g/mol
LogP-0.54
Rot. Bonds8

About 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide

4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 50876949) has the molecular formula C12H18BrNO7S and a molecular weight of 400.25 g/mol. Its IUPAC name is 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide
PubChem CID50876949
Molecular FormulaC12H18BrNO7S
Molecular Weight400.25 g/mol
Exact Mass399.00
IUPAC Name4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC(CO)(CO)CO)c(OC)cc1Br
InChIInChI=1S/C12H18BrNO7S/c1-20-9-4-11(10(21-2)3-8(9)13)22(18,19)14-12(5-15,6-16)7-17/h3-4,14-17H,5-7H2,1-2H3
InChIKeyQHPAJISWPLLLHB-UHFFFAOYSA-N
XLogP-0.54
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 119981156
5-amino-N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-methylbenzenesulfonamide
CID 79974809
4-bromo-2,5-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707315
2-[(5-amino-4-bromo-2-methoxyphenyl)sulfonylamino]-2-methylpropanamide
CID 81413600
5-bromo-N-(1-hydroxy-2-methylbutan-2-yl)-2-methoxybenzenesulfonamide
CID 64557804
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707894
4-bromo-2,5-dimethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 2211941
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
N-(3-aminobutyl)-5-bromo-2,4-dimethoxybenzenesulfonamide
CID 119972818
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide (CID 50876949) is 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)NC(CO)(CO)CO)c(OC)cc1Br.
What is the InChIKey of 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is QHPAJISWPLLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO7S/c1-20-9-4-11(10(21-2)3-8(9)13)22(18,19)14-12(5-15,6-16)7-17/h3-4,14-17H,5-7H2,1-2H3.
What are the key properties of 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide?
4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 400.25 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 50876949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).