4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine

C17H26BNO5S — CID 91759027

IUPAC4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BNO5S/c1-13-6-7-15(25(20,21)19-8-10-22-11-9-19)14(12-13)18-23-16(2,3)17(4,5)24-18/h6-7,12H,8-11H2,1-5H3
InChIKeyWHTOGYDNNQEVBD-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.32
Rot. Bonds3

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

4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine (PubChem CID 91759027) has the molecular formula C17H26BNO5S and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine
PubChem CID91759027
Molecular FormulaC17H26BNO5S
Molecular Weight367.28 g/mol
Exact Mass367.16
IUPAC Name4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BNO5S/c1-13-6-7-15(25(20,21)19-8-10-22-11-9-19)14(12-13)18-23-16(2,3)17(4,5)24-18/h6-7,12H,8-11H2,1-5H3
InChIKeyWHTOGYDNNQEVBD-UHFFFAOYSA-N
XLogP1.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)sulfonyl-1,3-oxazolidine
CID 110740045
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]morpholine
CID 59353593
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(2,4-dichloro-3-methylphenyl)sulfonylmorpholine
CID 881417
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277
4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
1-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 32681569
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine (CID 91759027) is 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine is Cc1ccc(S(=O)(=O)N2CCOCC2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine?
The InChIKey is WHTOGYDNNQEVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO5S/c1-13-6-7-15(25(20,21)19-8-10-22-11-9-19)14(12-13)18-23-16(2,3)17(4,5)24-18/h6-7,12H,8-11H2,1-5H3.
What are the key properties of 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine?
4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine has a molecular weight of 367.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 91759027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).