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

C20H26BNO4S — CID 169370628

IUPAC4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C)cc1
InChIInChI=1S/C20H26BNO4S/c1-14-7-11-17(12-8-14)27(23,24)22-18-13-16(10-9-15(18)2)21-25-19(3,4)20(5,6)26-21/h7-13,22H,1-6H3
InChIKeyDRONUMPTGBYFQN-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.40
Rot. Bonds4

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

4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (PubChem CID 169370628) has the molecular formula C20H26BNO4S and a molecular weight of 387.31 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
PubChem CID169370628
Molecular FormulaC20H26BNO4S
Molecular Weight387.31 g/mol
Exact Mass387.17
IUPAC Name4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C)cc1
InChIInChI=1S/C20H26BNO4S/c1-14-7-11-17(12-8-14)27(23,24)22-18-13-16(10-9-15(18)2)21-25-19(3,4)20(5,6)26-21/h7-13,22H,1-6H3
InChIKeyDRONUMPTGBYFQN-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.40
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

3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 122399968
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 165343462
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486975

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (CID 169370628) is 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C)cc1.
What is the InChIKey of 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is DRONUMPTGBYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO4S/c1-14-7-11-17(12-8-14)27(23,24)22-18-13-16(10-9-15(18)2)21-25-19(3,4)20(5,6)26-21/h7-13,22H,1-6H3.
What are the key properties of 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 387.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 169370628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).