N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide

C17H24BNO4S — CID 57493915

IUPACN-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc3c(c2)CC=C3CNS(C)(=O)=O)OC1(C)C
InChIInChI=1S/C17H24BNO4S/c1-16(2)17(3,4)23-18(22-16)14-8-9-15-12(10-14)6-7-13(15)11-19-24(5,20)21/h7-10,19H,6,11H2,1-5H3
InChIKeyFECXHPYGHWNYKH-UHFFFAOYSA-N
MW349.26 g/mol
LogP1.47
Rot. Bonds4

About N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide

N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide (PubChem CID 57493915) has the molecular formula C17H24BNO4S and a molecular weight of 349.26 g/mol. Its IUPAC name is N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide
PubChem CID57493915
Molecular FormulaC17H24BNO4S
Molecular Weight349.26 g/mol
Exact Mass349.15
IUPAC NameN-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc3c(c2)CC=C3CNS(C)(=O)=O)OC1(C)C
InChIInChI=1S/C17H24BNO4S/c1-16(2)17(3,4)23-18(22-16)14-8-9-15-12(10-14)6-7-13(15)11-19-24(5,20)21/h7-10,19H,6,11H2,1-5H3
InChIKeyFECXHPYGHWNYKH-UHFFFAOYSA-N
XLogP1.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide (CID 57493915) is N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide is CC1(C)OB(c2ccc3c(c2)CC=C3CNS(C)(=O)=O)OC1(C)C.
What is the InChIKey of N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide?
The InChIKey is FECXHPYGHWNYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO4S/c1-16(2)17(3,4)23-18(22-16)14-8-9-15-12(10-14)6-7-13(15)11-19-24(5,20)21/h7-10,19H,6,11H2,1-5H3.
What are the key properties of N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide?
N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide has a molecular weight of 349.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-inden-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 57493915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).