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

C15H25BNO4PS — CID 144731943

IUPACN-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1P
InChIInChI=1S/C15H25BNO4PS/c1-6-10-23(18,19)17-12-9-7-8-11(13(12)22)16-20-14(2,3)15(4,5)21-16/h7-9,17H,6,10,22H2,1-5H3
InChIKeyXEEPZJWVZOVLLM-UHFFFAOYSA-N
MW357.22 g/mol
LogP1.64
Rot. Bonds5

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

N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide (PubChem CID 144731943) has the molecular formula C15H25BNO4PS and a molecular weight of 357.22 g/mol. Its IUPAC name is N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
PubChem CID144731943
Molecular FormulaC15H25BNO4PS
Molecular Weight357.22 g/mol
Exact Mass357.13
IUPAC NameN-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1P
InChIInChI=1S/C15H25BNO4PS/c1-6-10-23(18,19)17-12-9-7-8-11(13(12)22)16-20-14(2,3)15(4,5)21-16/h7-9,17H,6,10,22H2,1-5H3
InChIKeyXEEPZJWVZOVLLM-UHFFFAOYSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 51034690
1,1-difluoro-N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 164658412
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate
CID 175540561
N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 153316994
N-(2-fluorophenyl)propane-1-sulfonamide
CID 60640812
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 164648968
N-[2-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640821
N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 90313376
2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 66701765
2-(diethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 75487315
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624

Frequently Asked Questions

What is the IUPAC name of N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide (CID 144731943) is N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1P.
What is the InChIKey of N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The InChIKey is XEEPZJWVZOVLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BNO4PS/c1-6-10-23(18,19)17-12-9-7-8-11(13(12)22)16-20-14(2,3)15(4,5)21-16/h7-9,17H,6,10,22H2,1-5H3.
What are the key properties of N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide has a molecular weight of 357.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 144731943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).