N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C22H19BrN2O7S — CID 169078748

IUPACN-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cc(O)cc(Br)c3)cc(OC)c12
InChIInChI=1S/C22H19BrN2O7S/c1-29-16-5-4-6-17(30-2)21(16)33(27,28)25-22-20-18(31-3)9-13(10-19(20)32-24-22)12-7-14(23)11-15(26)8-12/h4-11,26H,1-3H3,(H,24,25)
InChIKeyVDDLNSALTNAKEE-UHFFFAOYSA-N
MW535.37 g/mol
LogP4.79
Rot. Bonds7

About N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 169078748) has the molecular formula C22H19BrN2O7S and a molecular weight of 535.37 g/mol. Its IUPAC name is N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID169078748
Molecular FormulaC22H19BrN2O7S
Molecular Weight535.37 g/mol
Exact Mass534.01
IUPAC NameN-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cc(O)cc(Br)c3)cc(OC)c12
InChIInChI=1S/C22H19BrN2O7S/c1-29-16-5-4-6-17(30-2)21(16)33(27,28)25-22-20-18(31-3)9-13(10-19(20)32-24-22)12-7-14(23)11-15(26)8-12/h4-11,26H,1-3H3,(H,24,25)
InChIKeyVDDLNSALTNAKEE-UHFFFAOYSA-N
XLogP4.79
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-dimethoxy-N-[4-methoxy-6-(2-methoxyphenyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146288981
2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169078780
2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 176511328
tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078838
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169079146
2,6-dimethoxy-N-[4-methoxy-6-(4-piperazin-1-yl-1,3-thiazol-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide;hydrochloride
CID 169078957
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
N-[6-(azetidin-1-yl)-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 166133355
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 169078748) is N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cc(O)cc(Br)c3)cc(OC)c12.
What is the InChIKey of N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is VDDLNSALTNAKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O7S/c1-29-16-5-4-6-17(30-2)21(16)33(27,28)25-22-20-18(31-3)9-13(10-19(20)32-24-22)12-7-14(23)11-15(26)8-12/h4-11,26H,1-3H3,(H,24,25).
What are the key properties of N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 535.37 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 169078748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).