N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C22H34BF2NO5S — CID 155639885

IUPACN-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BF2NO5S/c1-19(2,3)26-32(27,28)16-8-9-18(29-15-10-12-22(24,25)13-11-15)17(14-16)23-30-20(4,5)21(6,7)31-23/h8-9,14-15,26H,10-13H2,1-7H3
InChIKeyGMGJTIKTQSYNEN-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.02
Rot. Bonds5

About N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 155639885) has the molecular formula C22H34BF2NO5S and a molecular weight of 473.39 g/mol. Its IUPAC name is N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID155639885
Molecular FormulaC22H34BF2NO5S
Molecular Weight473.39 g/mol
Exact Mass473.22
IUPAC NameN-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BF2NO5S/c1-19(2,3)26-32(27,28)16-8-9-18(29-15-10-12-22(24,25)13-11-15)17(14-16)23-30-20(4,5)21(6,7)31-23/h8-9,14-15,26H,10-13H2,1-7H3
InChIKeyGMGJTIKTQSYNEN-UHFFFAOYSA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 138059788
N-tert-butyl-4-cyclohexyloxy-3-methylbenzenesulfonamide
CID 155323144
N-[3-(tert-butylsulfamoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 142516741
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131745073
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
N-(1-amino-2-methylpropan-2-yl)-3-fluoro-4-(oxan-4-yloxy)benzenesulfonamide;hydrochloride
CID 126790151
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170792475
2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 149491378
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859
N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
CID 22007151
N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486975

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 155639885) is N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is GMGJTIKTQSYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BF2NO5S/c1-19(2,3)26-32(27,28)16-8-9-18(29-15-10-12-22(24,25)13-11-15)17(14-16)23-30-20(4,5)21(6,7)31-23/h8-9,14-15,26H,10-13H2,1-7H3.
What are the key properties of N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 473.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 155639885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).