3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C13H20BNO4S — CID 172630057

IUPAC3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(N)cc(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)9-6-10(15)8-11(7-9)20(5,16)17/h6-8H,15H2,1-5H3
InChIKeySLGBOELOPOSVCN-UHFFFAOYSA-N
MW297.19 g/mol
LogP0.97
Rot. Bonds2

About 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 172630057) has the molecular formula C13H20BNO4S and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID172630057
Molecular FormulaC13H20BNO4S
Molecular Weight297.19 g/mol
Exact Mass297.12
IUPAC Name3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(N)cc(S(C)(=O)=O)c2)OC1(C)C
InChIInChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)9-6-10(15)8-11(7-9)20(5,16)17/h6-8H,15H2,1-5H3
InChIKeySLGBOELOPOSVCN-UHFFFAOYSA-N
XLogP0.97
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 123739849
3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 155822814
1-bromo-3-methyl-5-methylsulfonylbenzene;4,4,5,5-tetramethyl-2-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 162147798
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
2-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123570528
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 172630057) is 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(N)cc(S(C)(=O)=O)c2)OC1(C)C.
What is the InChIKey of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is SLGBOELOPOSVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)9-6-10(15)8-11(7-9)20(5,16)17/h6-8H,15H2,1-5H3.
What are the key properties of 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 297.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 172630057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).