2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide

C15H23BN2O5S — CID 156816664

IUPAC2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
SMILESCC1(C)OB(c2cccc(CNS(=O)(=O)CC(N)=O)c2)OC1(C)C
InChIInChI=1S/C15H23BN2O5S/c1-14(2)15(3,4)23-16(22-14)12-7-5-6-11(8-12)9-18-24(20,21)10-13(17)19/h5-8,18H,9-10H2,1-4H3,(H2,17,19)
InChIKeyDDLVJVASACMFCO-UHFFFAOYSA-N
MW354.24 g/mol
LogP-0.11
Rot. Bonds6

About 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide

2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide (PubChem CID 156816664) has the molecular formula C15H23BN2O5S and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
PubChem CID156816664
Molecular FormulaC15H23BN2O5S
Molecular Weight354.24 g/mol
Exact Mass354.14
IUPAC Name2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
SMILESCC1(C)OB(c2cccc(CNS(=O)(=O)CC(N)=O)c2)OC1(C)C
InChIInChI=1S/C15H23BN2O5S/c1-14(2)15(3,4)23-16(22-14)12-7-5-6-11(8-12)9-18-24(20,21)10-13(17)19/h5-8,18H,9-10H2,1-4H3,(H2,17,19)
InChIKeyDDLVJVASACMFCO-UHFFFAOYSA-N
XLogP-0.11
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 91463085
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655
N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815387
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide?
The IUPAC name of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide (CID 156816664) is 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide.
What is the SMILES notation for 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide?
The canonical SMILES for 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide is CC1(C)OB(c2cccc(CNS(=O)(=O)CC(N)=O)c2)OC1(C)C.
What is the InChIKey of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide?
The InChIKey is DDLVJVASACMFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O5S/c1-14(2)15(3,4)23-16(22-14)12-7-5-6-11(8-12)9-18-24(20,21)10-13(17)19/h5-8,18H,9-10H2,1-4H3,(H2,17,19).
What are the key properties of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide?
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide has a molecular weight of 354.24 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide is sourced from PubChem (CID 156816664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).