4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide

C15H22BFN2O4S — CID 170806923

IUPAC4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide
SMILESCC1(C)OB(C(=Cc2ccc(S(N)(=O)=O)cc2F)CN)OC1(C)C
InChIInChI=1S/C15H22BFN2O4S/c1-14(2)15(3,4)23-16(22-14)11(9-18)7-10-5-6-12(8-13(10)17)24(19,20)21/h5-8H,9,18H2,1-4H3,(H2,19,20,21)
InChIKeyAFIIPKLWZRVTOI-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.45
Rot. Bonds4

About 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide

4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide (PubChem CID 170806923) has the molecular formula C15H22BFN2O4S and a molecular weight of 356.23 g/mol. Its IUPAC name is 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide
PubChem CID170806923
Molecular FormulaC15H22BFN2O4S
Molecular Weight356.23 g/mol
Exact Mass356.14
IUPAC Name4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide
SMILESCC1(C)OB(C(=Cc2ccc(S(N)(=O)=O)cc2F)CN)OC1(C)C
InChIInChI=1S/C15H22BFN2O4S/c1-14(2)15(3,4)23-16(22-14)11(9-18)7-10-5-6-12(8-13(10)17)24(19,20)21/h5-8H,9,18H2,1-4H3,(H2,19,20,21)
InChIKeyAFIIPKLWZRVTOI-UHFFFAOYSA-N
XLogP1.45
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.45
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

4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluoroaniline
CID 170806022
2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
CID 170806808
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
CID 170806850
1-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]ethanone
CID 170806644
S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393
3-(4-bromo-2,6-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807287
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methylbenzaldehyde
CID 170806252
[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]methanol
CID 170806212
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxyaniline
CID 170806434
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170805762
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide (CID 170806923) is 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide is CC1(C)OB(C(=Cc2ccc(S(N)(=O)=O)cc2F)CN)OC1(C)C.
What is the InChIKey of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide?
The InChIKey is AFIIPKLWZRVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN2O4S/c1-14(2)15(3,4)23-16(22-14)11(9-18)7-10-5-6-12(8-13(10)17)24(19,20)21/h5-8H,9,18H2,1-4H3,(H2,19,20,21).
What are the key properties of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide?
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide has a molecular weight of 356.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 170806923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).