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

C16H26BNO3S — CID 164655579

IUPACN-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)C(C)C
InChIInChI=1S/C16H26BNO3S/c1-11(2)22(19)18-14-9-8-13(10-12(14)3)17-20-15(4,5)16(6,7)21-17/h8-11,18H,1-7H3
InChIKeyKSSZRBALLKYFLV-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.78
Rot. Bonds4

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

N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide (PubChem CID 164655579) has the molecular formula C16H26BNO3S and a molecular weight of 323.27 g/mol. Its IUPAC name is N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
PubChem CID164655579
Molecular FormulaC16H26BNO3S
Molecular Weight323.27 g/mol
Exact Mass323.17
IUPAC NameN-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)C(C)C
InChIInChI=1S/C16H26BNO3S/c1-11(2)22(19)18-14-9-8-13(10-12(14)3)17-20-15(4,5)16(6,7)21-17/h8-11,18H,1-7H3
InChIKeyKSSZRBALLKYFLV-UHFFFAOYSA-N
XLogP2.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
CID 138991696
2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 11163291
1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 156594435
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
CID 174776083
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 123465393
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide?
The IUPAC name of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide (CID 164655579) is N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide.
What is the SMILES notation for N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide?
The canonical SMILES for N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)C(C)C.
What is the InChIKey of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide?
The InChIKey is KSSZRBALLKYFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3S/c1-11(2)22(19)18-14-9-8-13(10-12(14)3)17-20-15(4,5)16(6,7)21-17/h8-11,18H,1-7H3.
What are the key properties of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide?
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide has a molecular weight of 323.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfinamide is sourced from PubChem (CID 164655579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).