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

C16H26BNO5S — CID 140900815

IUPACN-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO5S/c1-15(2)16(3,4)23-17(22-15)13-8-7-9-14(12-13)24(19,20)18(5)10-11-21-6/h7-9,12H,10-11H2,1-6H3
InChIKeyVLOSOVGKFSEBRR-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.25
Rot. Bonds6

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

N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 140900815) has the molecular formula C16H26BNO5S and a molecular weight of 355.27 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID140900815
Molecular FormulaC16H26BNO5S
Molecular Weight355.27 g/mol
Exact Mass355.16
IUPAC NameN-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO5S/c1-15(2)16(3,4)23-17(22-15)13-8-7-9-14(12-13)24(19,20)18(5)10-11-21-6/h7-9,12H,10-11H2,1-6H3
InChIKeyVLOSOVGKFSEBRR-UHFFFAOYSA-N
XLogP1.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.25
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-(1-aminoethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61428330
N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 57416160
3-N-(2-methoxyethyl)-3-N-methyl-1-N-pyridin-3-ylbenzene-1,3-disulfonamide
CID 122152661
3-bromo-4-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 106545645
2,4-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 47305772
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
4-bromo-2,6-dichloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 54978994
3-bromo-N-(3-bromopropyl)-N-methylbenzenesulfonamide
CID 106441720
N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide
CID 177441110

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 140900815) is N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is COCCN(C)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is VLOSOVGKFSEBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO5S/c1-15(2)16(3,4)23-17(22-15)13-8-7-9-14(12-13)24(19,20)18(5)10-11-21-6/h7-9,12H,10-11H2,1-6H3.
What are the key properties of N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 355.27 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 140900815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).