N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide

C15H24BNO4S — CID 131745055

IUPACN-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO4S/c1-11(17-22(6,18)19)12-7-9-13(10-8-12)16-20-14(2,3)15(4,5)21-16/h7-11,17H,1-6H3/t11-/m0/s1
InChIKeyJOVVENXINXWUCB-NSHDSACASA-N
MW325.24 g/mol
LogP1.60
Rot. Bonds4

About N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide

N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide (PubChem CID 131745055) has the molecular formula C15H24BNO4S and a molecular weight of 325.24 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide
PubChem CID131745055
Molecular FormulaC15H24BNO4S
Molecular Weight325.24 g/mol
Exact Mass325.15
IUPAC NameN-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO4S/c1-11(17-22(6,18)19)12-7-9-13(10-8-12)16-20-14(2,3)15(4,5)21-16/h7-11,17H,1-6H3/t11-/m0/s1
InChIKeyJOVVENXINXWUCB-NSHDSACASA-N
XLogP1.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide (CID 131745055) is N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide is C[C@H](NS(C)(=O)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide?
The InChIKey is JOVVENXINXWUCB-NSHDSACASA-N. The full InChI is InChI=1S/C15H24BNO4S/c1-11(17-22(6,18)19)12-7-9-13(10-8-12)16-20-14(2,3)15(4,5)21-16/h7-11,17H,1-6H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide has a molecular weight of 325.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 131745055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).