2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

C17H27BN2O4S — CID 89096602

IUPAC2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESC=C1OB(c2ccc(NS(=O)(=O)CCN(CC)CC)cc2)OC1(C)C
InChIInChI=1S/C17H27BN2O4S/c1-6-20(7-2)12-13-25(21,22)19-16-10-8-15(9-11-16)18-23-14(3)17(4,5)24-18/h8-11,19H,3,6-7,12-13H2,1-2,4-5H3
InChIKeyHIJXMLXWCIYLNY-UHFFFAOYSA-N
MW366.29 g/mol
LogP1.80
Rot. Bonds8

About 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (PubChem CID 89096602) has the molecular formula C17H27BN2O4S and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
PubChem CID89096602
Molecular FormulaC17H27BN2O4S
Molecular Weight366.29 g/mol
Exact Mass366.18
IUPAC Name2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESC=C1OB(c2ccc(NS(=O)(=O)CCN(CC)CC)cc2)OC1(C)C
InChIInChI=1S/C17H27BN2O4S/c1-6-20(7-2)12-13-25(21,22)19-16-10-8-15(9-11-16)18-23-14(3)17(4,5)24-18/h8-11,19H,3,6-7,12-13H2,1-2,4-5H3
InChIKeyHIJXMLXWCIYLNY-UHFFFAOYSA-N
XLogP1.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 51.80
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

2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
CID 89097531
2-(diethylamino)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 66701765
(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 70646416
N-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-ene-1-sulfonamide
CID 89121591
N-benzhydryl-2-(diethylamino)ethanesulfonamide
CID 100762604
N-[4-(dipropylamino)phenyl]propane-1-sulfonamide
CID 112985658
2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88553179
tert-butyl N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylcarbamate
CID 88975136
N,N-diethyl-4-(propylsulfonylamino)benzamide
CID 60640578
N-[4-(tert-butylamino)phenyl]propane-1-sulfonamide
CID 112984927
N-[4-[(dimethylamino)methyl]phenyl]propane-1-sulfonamide
CID 64585715
N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 51034690

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The IUPAC name of 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (CID 89096602) is 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is C=C1OB(c2ccc(NS(=O)(=O)CCN(CC)CC)cc2)OC1(C)C.
What is the InChIKey of 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The InChIKey is HIJXMLXWCIYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O4S/c1-6-20(7-2)12-13-25(21,22)19-16-10-8-15(9-11-16)18-23-14(3)17(4,5)24-18/h8-11,19H,3,6-7,12-13H2,1-2,4-5H3.
What are the key properties of 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has a molecular weight of 366.29 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 89096602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).