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

C14H22BNO4S — CID 66715578

IUPACN-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO4S/c1-10-9-11(16-21(6,17)18)7-8-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
InChIKeyHITONLIZBXJSEX-UHFFFAOYSA-N
MW311.21 g/mol
LogP1.67
Rot. Bonds3

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

N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 66715578) has the molecular formula C14H22BNO4S and a molecular weight of 311.21 g/mol. Its IUPAC name is N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
PubChem CID66715578
Molecular FormulaC14H22BNO4S
Molecular Weight311.21 g/mol
Exact Mass311.14
IUPAC NameN-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO4S/c1-10-9-11(16-21(6,17)18)7-8-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
InChIKeyHITONLIZBXJSEX-UHFFFAOYSA-N
XLogP1.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 51.67
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-[4-propan-2-yloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166594072
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171392933
N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 139592579
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
CID 164655745
2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 118798034
N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide
CID 155639882
N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486975
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 66715578) is N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is Cc1cc(NS(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is HITONLIZBXJSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4S/c1-10-9-11(16-21(6,17)18)7-8-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3.
What are the key properties of N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 311.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 66715578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).