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

C17H28BNO4S — CID 75486808

IUPACN-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H28BNO4S/c1-12-9-13(18-22-16(5,6)17(7,8)23-18)11-14(10-12)24(20,21)19-15(2,3)4/h9-11,19H,1-8H3
InChIKeyJNUYJBWIVXTLAP-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.37
Rot. Bonds3

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

N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 75486808) has the molecular formula C17H28BNO4S and a molecular weight of 353.29 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID75486808
Molecular FormulaC17H28BNO4S
Molecular Weight353.29 g/mol
Exact Mass353.18
IUPAC NameN-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H28BNO4S/c1-12-9-13(18-22-16(5,6)17(7,8)23-18)11-14(10-12)24(20,21)19-15(2,3)4/h9-11,19H,1-8H3
InChIKeyJNUYJBWIVXTLAP-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.37
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-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 75486808) is N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is JNUYJBWIVXTLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO4S/c1-12-9-13(18-22-16(5,6)17(7,8)23-18)11-14(10-12)24(20,21)19-15(2,3)4/h9-11,19H,1-8H3.
What are the key properties of N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 353.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 75486808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).