N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide

C18H28BNO4S — CID 168875006

IUPACN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(=O)(=O)C1CC1
InChIInChI=1S/C18H28BNO4S/c1-12-9-14(19-23-17(3,4)18(5,6)24-19)10-13(2)16(12)11-20-25(21,22)15-7-8-15/h9-10,15,20H,7-8,11H2,1-6H3
InChIKeyLESANSUUQGDHOH-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.18
Rot. Bonds5

About N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide (PubChem CID 168875006) has the molecular formula C18H28BNO4S and a molecular weight of 365.30 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide
PubChem CID168875006
Molecular FormulaC18H28BNO4S
Molecular Weight365.30 g/mol
Exact Mass365.18
IUPAC NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(=O)(=O)C1CC1
InChIInChI=1S/C18H28BNO4S/c1-12-9-14(19-23-17(3,4)18(5,6)24-19)10-13(2)16(12)11-20-25(21,22)15-7-8-15/h9-10,15,20H,7-8,11H2,1-6H3
InChIKeyLESANSUUQGDHOH-UHFFFAOYSA-N
XLogP2.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((1S)-1-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)methanesulfonamide
CID 131745055
1-[(3S)-3-ethoxyoxolan-3-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide
CID 164642072
N-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)methanesulfonamide
CID 89842261
(S)-N-[(1R)-1-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 169081294
(S)-N-[(1R)-1-[2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 178562962
N-[(1R)-1-[2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 178563327
(R)-2-methyl-N-[(R)-phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
CID 135063189
(R)-2-methyl-N-[(R)-(2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]propane-2-sulfinamide
CID 154719645
N-(3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanesulfonamide
CID 164889401
N-(3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)propane-2-sulfonamide
CID 164889402
N-(1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)methanesulfonamide
CID 46739665
N-((6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-3-yl)methyl)methanesulfonamide
CID 57493915

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide (CID 168875006) is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(=O)(=O)C1CC1.
What is the InChIKey of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide?
The InChIKey is LESANSUUQGDHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4S/c1-12-9-14(19-23-17(3,4)18(5,6)24-19)10-13(2)16(12)11-20-25(21,22)15-7-8-15/h9-10,15,20H,7-8,11H2,1-6H3.
What are the key properties of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide?
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide has a molecular weight of 365.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 168875006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).