N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C17H24BF2NO4S — CID 165368782

IUPACN-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NC2CC(F)(F)C2)c1
InChIInChI=1S/C17H24BF2NO4S/c1-11-6-12(18-24-15(2,3)16(4,5)25-18)8-14(7-11)26(22,23)21-13-9-17(19,20)10-13/h6-8,13,21H,9-10H2,1-5H3
InChIKeyFLQDHGYEIWPPNL-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.37
Rot. Bonds4

About N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 165368782) has the molecular formula C17H24BF2NO4S and a molecular weight of 387.26 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID165368782
Molecular FormulaC17H24BF2NO4S
Molecular Weight387.26 g/mol
Exact Mass387.15
IUPAC NameN-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NC2CC(F)(F)C2)c1
InChIInChI=1S/C17H24BF2NO4S/c1-11-6-12(18-24-15(2,3)16(4,5)25-18)8-14(7-11)26(22,23)21-13-9-17(19,20)10-13/h6-8,13,21H,9-10H2,1-5H3
InChIKeyFLQDHGYEIWPPNL-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-difluorocyclobutyl)-3-hydroxy-5-methylbenzenesulfonamide
CID 165368781
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
N-(furan-2-ylmethyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486806
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
N-(3,3-dimethylcyclopentyl)-3,5-dimethylbenzenesulfonamide
CID 114545447
(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine
CID 165180642
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68632376
N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
N-methyl-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide
CID 123191165
3,5-dimethyl-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111370
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859
N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68634509

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 165368782) is N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NC2CC(F)(F)C2)c1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is FLQDHGYEIWPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF2NO4S/c1-11-6-12(18-24-15(2,3)16(4,5)25-18)8-14(7-11)26(22,23)21-13-9-17(19,20)10-13/h6-8,13,21H,9-10H2,1-5H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 387.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 165368782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).