N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

C24H34BNO7S — CID 90064800

IUPACN-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCOc1ccc(COCCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C24H34BNO7S/c1-23(2)24(3,4)33-25(32-23)19-10-13-22(21(16-19)26-34(6,27)28)31-15-7-14-30-17-18-8-11-20(29-5)12-9-18/h8-13,16,26H,7,14-15,17H2,1-6H3
InChIKeyFOWOIMKGARKRIS-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.35
Rot. Bonds11

About N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 90064800) has the molecular formula C24H34BNO7S and a molecular weight of 491.42 g/mol. Its IUPAC name is N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
PubChem CID90064800
Molecular FormulaC24H34BNO7S
Molecular Weight491.42 g/mol
Exact Mass491.21
IUPAC NameN-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCOc1ccc(COCCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C24H34BNO7S/c1-23(2)24(3,4)33-25(32-23)19-10-13-22(21(16-19)26-34(6,27)28)31-15-7-14-30-17-18-8-11-20(29-5)12-9-18/h8-13,16,26H,7,14-15,17H2,1-6H3
InChIKeyFOWOIMKGARKRIS-UHFFFAOYSA-N
XLogP3.35
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 90064800) is N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is COc1ccc(COCCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2NS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is FOWOIMKGARKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO7S/c1-23(2)24(3,4)33-25(32-23)19-10-13-22(21(16-19)26-34(6,27)28)31-15-7-14-30-17-18-8-11-20(29-5)12-9-18/h8-13,16,26H,7,14-15,17H2,1-6H3.
What are the key properties of N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 491.42 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 90064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).