N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

C23H29BN2O6S — CID 57493901

IUPACN-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCOc1ccc(CN(Cc2noc3cc(B4OC(C)(C)C(C)(C)O4)ccc23)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29BN2O6S/c1-22(2)23(3,4)32-24(31-22)17-9-12-19-20(25-30-21(19)13-17)15-26(33(6,27)28)14-16-7-10-18(29-5)11-8-16/h7-13H,14-15H2,1-6H3
InChIKeyNAMYOLUCQUFZGC-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.10
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (PubChem CID 57493901) has the molecular formula C23H29BN2O6S and a molecular weight of 472.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
PubChem CID57493901
Molecular FormulaC23H29BN2O6S
Molecular Weight472.37 g/mol
Exact Mass472.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCOc1ccc(CN(Cc2noc3cc(B4OC(C)(C)C(C)(C)O4)ccc23)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29BN2O6S/c1-22(2)23(3,4)32-24(31-22)17-9-12-19-20(25-30-21(19)13-17)15-26(33(6,27)28)14-16-7-10-18(29-5)11-8-16/h7-13H,14-15H2,1-6H3
InChIKeyNAMYOLUCQUFZGC-UHFFFAOYSA-N
XLogP3.10
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (CID 57493901) is N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is COc1ccc(CN(Cc2noc3cc(B4OC(C)(C)C(C)(C)O4)ccc23)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The InChIKey is NAMYOLUCQUFZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O6S/c1-22(2)23(3,4)32-24(31-22)17-9-12-19-20(25-30-21(19)13-17)15-26(33(6,27)28)14-16-7-10-18(29-5)11-8-16/h7-13H,14-15H2,1-6H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide has a molecular weight of 472.37 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 57493901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).