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

C18H30BNO4S — CID 90957822

IUPAC2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide
SMILESCC1(C)OB(c2ccc(CCCC(C)(C)S(N)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C18H30BNO4S/c1-16(2,25(20,21)22)13-7-8-14-9-11-15(12-10-14)19-23-17(3,4)18(5,6)24-19/h9-12H,7-8,13H2,1-6H3,(H2,20,21,22)
InChIKeyPPYLZLJGXFMSDK-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.38
Rot. Bonds6

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

2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide (PubChem CID 90957822) has the molecular formula C18H30BNO4S and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide
PubChem CID90957822
Molecular FormulaC18H30BNO4S
Molecular Weight367.32 g/mol
Exact Mass367.20
IUPAC Name2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide
SMILESCC1(C)OB(c2ccc(CCCC(C)(C)S(N)(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C18H30BNO4S/c1-16(2,25(20,21)22)13-7-8-14-9-11-15(12-10-14)19-23-17(3,4)18(5,6)24-19/h9-12H,7-8,13H2,1-6H3,(H2,20,21,22)
InChIKeyPPYLZLJGXFMSDK-UHFFFAOYSA-N
XLogP2.38
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide?
The IUPAC name of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide (CID 90957822) is 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide.
What is the SMILES notation for 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide?
The canonical SMILES for 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide is CC1(C)OB(c2ccc(CCCC(C)(C)S(N)(=O)=O)cc2)OC1(C)C.
What is the InChIKey of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide?
The InChIKey is PPYLZLJGXFMSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO4S/c1-16(2,25(20,21)22)13-7-8-14-9-11-15(12-10-14)19-23-17(3,4)18(5,6)24-19/h9-12H,7-8,13H2,1-6H3,(H2,20,21,22).
What are the key properties of 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide?
2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide has a molecular weight of 367.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide is sourced from PubChem (CID 90957822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).