N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C17H28BNO5S — CID 131745073

IUPACN-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C17H28BNO5S/c1-15(2,3)19-25(20,21)14-10-9-12(11-13(14)22-8)18-23-16(4,5)17(6,7)24-18/h9-11,19H,1-8H3
InChIKeyJXSWGRJZGORTSW-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.07
Rot. Bonds4

About N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 131745073) has the molecular formula C17H28BNO5S and a molecular weight of 369.29 g/mol. Its IUPAC name is N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID131745073
Molecular FormulaC17H28BNO5S
Molecular Weight369.29 g/mol
Exact Mass369.18
IUPAC NameN-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C17H28BNO5S/c1-15(2,3)19-25(20,21)14-10-9-12(11-13(14)22-8)18-23-16(4,5)17(6,7)24-18/h9-11,19H,1-8H3
InChIKeyJXSWGRJZGORTSW-UHFFFAOYSA-N
XLogP2.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 131745068
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 163414410
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
N-tert-butyl-2-methoxybenzenesulfonamide
CID 23448664
N-tert-butyl-2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 71116272
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 131745073) is N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is JXSWGRJZGORTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO5S/c1-15(2,3)19-25(20,21)14-10-9-12(11-13(14)22-8)18-23-16(4,5)17(6,7)24-18/h9-11,19H,1-8H3.
What are the key properties of N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 369.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 131745073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).