2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C22H27BN2O8S — CID 169078780

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(B3OC(C)(C)C(C)(C)O3)cc(OC)c12
InChIInChI=1S/C22H27BN2O8S/c1-21(2)22(3,4)33-23(32-21)13-11-16(30-7)18-17(12-13)31-24-20(18)25-34(26,27)19-14(28-5)9-8-10-15(19)29-6/h8-12H,1-7H3,(H,24,25)
InChIKeyADODWTFYLTWOSQ-UHFFFAOYSA-N
MW490.34 g/mol
LogP2.95
Rot. Bonds7

About 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide

2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 169078780) has the molecular formula C22H27BN2O8S and a molecular weight of 490.34 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID169078780
Molecular FormulaC22H27BN2O8S
Molecular Weight490.34 g/mol
Exact Mass490.16
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(B3OC(C)(C)C(C)(C)O3)cc(OC)c12
InChIInChI=1S/C22H27BN2O8S/c1-21(2)22(3,4)33-23(32-21)13-11-16(30-7)18-17(12-13)31-24-20(18)25-34(26,27)19-14(28-5)9-8-10-15(19)29-6/h8-12H,1-7H3,(H,24,25)
InChIKeyADODWTFYLTWOSQ-UHFFFAOYSA-N
XLogP2.95
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-N-[4-methoxy-6-(2-methoxyphenyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146288981
N-[6-(3-bromo-5-hydroxyphenyl)-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 169078748
2,6-dimethoxy-N-[4-methoxy-6-(oxetan-3-ylamino)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 176511328
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
N-[6-(azetidin-1-yl)-4-methoxy-[1,2]oxazolo[5,4-b]pyridin-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 166133355
2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
CID 170064864
2-methoxy-N-(4-methoxy-1,2-benzoxazol-3-yl)-6-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonamide
CID 146328824
4,6-dimethoxy-N-(4-methoxy-1,2-benzoxazol-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 146288819

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 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) is 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(B3OC(C)(C)C(C)(C)O3)cc(OC)c12.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is ADODWTFYLTWOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN2O8S/c1-21(2)22(3,4)33-23(32-21)13-11-16(30-7)18-17(12-13)31-24-20(18)25-34(26,27)19-14(28-5)9-8-10-15(19)29-6/h8-12H,1-7H3,(H,24,25).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 490.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 169078780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).