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

C17H26BNO5S — CID 69267301

IUPACN-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)NC3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO5S/c1-16(2)17(3,4)24-18(23-16)13-5-7-15(8-6-13)25(20,21)19-14-9-11-22-12-10-14/h5-8,14,19H,9-12H2,1-4H3
InChIKeyNMRSRCPBCGXUBI-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.44
Rot. Bonds4

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

N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 69267301) has the molecular formula C17H26BNO5S and a molecular weight of 367.28 g/mol. Its IUPAC name is N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID69267301
Molecular FormulaC17H26BNO5S
Molecular Weight367.28 g/mol
Exact Mass367.16
IUPAC NameN-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)NC3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO5S/c1-16(2)17(3,4)24-18(23-16)13-5-7-15(8-6-13)25(20,21)19-14-9-11-22-12-10-14/h5-8,14,19H,9-12H2,1-4H3
InChIKeyNMRSRCPBCGXUBI-UHFFFAOYSA-N
XLogP1.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.44
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-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68632376
N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68634509
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859
cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 175297797
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
4-(4-chlorophenoxy)-N-(oxan-4-yl)benzenesulfonamide
CID 141068088
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 69267301) is N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC1(C)OB(c2ccc(S(=O)(=O)NC3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is NMRSRCPBCGXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO5S/c1-16(2)17(3,4)24-18(23-16)13-5-7-15(8-6-13)25(20,21)19-14-9-11-22-12-10-14/h5-8,14,19H,9-12H2,1-4H3.
What are the key properties of N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 367.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 69267301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).