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

C17H26BNO4S — CID 123191165

IUPACN-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIInChI=1S/C17H26BNO4S/c1-12-9-13(18-22-16(2,3)17(4,5)23-18)11-14(10-12)19(6)24(20,21)15-7-8-15/h9-11,15H,7-8H2,1-6H3
InChIKeyZMZDLIKESCLUEZ-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.22
Rot. Bonds4

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

N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide (PubChem CID 123191165) has the molecular formula C17H26BNO4S and a molecular weight of 351.28 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide
PubChem CID123191165
Molecular FormulaC17H26BNO4S
Molecular Weight351.28 g/mol
Exact Mass351.17
IUPAC NameN-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIInChI=1S/C17H26BNO4S/c1-12-9-13(18-22-16(2,3)17(4,5)23-18)11-14(10-12)19(6)24(20,21)15-7-8-15/h9-11,15H,7-8H2,1-6H3
InChIKeyZMZDLIKESCLUEZ-UHFFFAOYSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?
The IUPAC name of N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide (CID 123191165) is N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(N(C)S(=O)(=O)C2CC2)c1.
What is the InChIKey of N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?
The InChIKey is ZMZDLIKESCLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4S/c1-12-9-13(18-22-16(2,3)17(4,5)23-18)11-14(10-12)19(6)24(20,21)15-7-8-15/h9-11,15H,7-8H2,1-6H3.
What are the key properties of N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?
N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide has a molecular weight of 351.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 123191165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).