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

C16H24BNO4S — CID 46739665

IUPACN-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc(C3(NS(C)(=O)=O)CC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO4S/c1-14(2)15(3,4)22-17(21-14)13-8-6-12(7-9-13)16(10-11-16)18-23(5,19)20/h6-9,18H,10-11H2,1-5H3
InChIKeyKXDARRPOMKTGBF-UHFFFAOYSA-N
MW337.25 g/mol
LogP1.52
Rot. Bonds4

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

N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide (PubChem CID 46739665) has the molecular formula C16H24BNO4S and a molecular weight of 337.25 g/mol. Its IUPAC name is N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide
PubChem CID46739665
Molecular FormulaC16H24BNO4S
Molecular Weight337.25 g/mol
Exact Mass337.15
IUPAC NameN-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc(C3(NS(C)(=O)=O)CC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO4S/c1-14(2)15(3,4)22-17(21-14)13-8-6-12(7-9-13)16(10-11-16)18-23(5,19)20/h6-9,18H,10-11H2,1-5H3
InChIKeyKXDARRPOMKTGBF-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 51.52
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-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide?
The IUPAC name of N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide (CID 46739665) is N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide is CC1(C)OB(c2ccc(C3(NS(C)(=O)=O)CC3)cc2)OC1(C)C.
What is the InChIKey of N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide?
The InChIKey is KXDARRPOMKTGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO4S/c1-14(2)15(3,4)22-17(21-14)13-8-6-12(7-9-13)16(10-11-16)18-23(5,19)20/h6-9,18H,10-11H2,1-5H3.
What are the key properties of N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide?
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide has a molecular weight of 337.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide is sourced from PubChem (CID 46739665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).