N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C24H42BNO6SSi — CID 170600981

IUPACN-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)cc2COC2CCCCO2)OC1(C)C
InChIInChI=1S/C24H42BNO6SSi/c1-22(2,3)34(8,9)26-33(27,28)19-13-14-20(25-31-23(4,5)24(6,7)32-25)18(16-19)17-30-21-12-10-11-15-29-21/h13-14,16,21,26H,10-12,15,17H2,1-9H3
InChIKeyCZWWYKNYGPIKMX-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.31
Rot. Bonds7

About N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 170600981) has the molecular formula C24H42BNO6SSi and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID170600981
Molecular FormulaC24H42BNO6SSi
Molecular Weight511.57 g/mol
Exact Mass511.26
IUPAC NameN-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)cc2COC2CCCCO2)OC1(C)C
InChIInChI=1S/C24H42BNO6SSi/c1-22(2,3)34(8,9)26-33(27,28)19-13-14-20(25-31-23(4,5)24(6,7)32-25)18(16-19)17-30-21-12-10-11-15-29-21/h13-14,16,21,26H,10-12,15,17H2,1-9H3
InChIKeyCZWWYKNYGPIKMX-UHFFFAOYSA-N
XLogP4.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 170600981) is N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC1(C)OB(c2ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)cc2COC2CCCCO2)OC1(C)C.
What is the InChIKey of N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is CZWWYKNYGPIKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42BNO6SSi/c1-22(2,3)34(8,9)26-33(27,28)19-13-14-20(25-31-23(4,5)24(6,7)32-25)18(16-19)17-30-21-12-10-11-15-29-21/h13-14,16,21,26H,10-12,15,17H2,1-9H3.
What are the key properties of N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 511.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 170600981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).