3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide

C16H27BClNO3S — CID 174069916

IUPAC3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(B(C)OC(C)(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H27BClNO3S/c1-8-19-23(20,21)12-9-10-13(14(18)11-12)17(7)22-16(5,6)15(2,3)4/h9-11,19H,8H2,1-7H3
InChIKeyIHSKJTDMOPXZRT-UHFFFAOYSA-N
MW359.73 g/mol
LogP3.31
Rot. Bonds6

About 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide

3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide (PubChem CID 174069916) has the molecular formula C16H27BClNO3S and a molecular weight of 359.73 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide
PubChem CID174069916
Molecular FormulaC16H27BClNO3S
Molecular Weight359.73 g/mol
Exact Mass359.15
IUPAC Name3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(B(C)OC(C)(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H27BClNO3S/c1-8-19-23(20,21)12-9-10-13(14(18)11-12)17(7)22-16(5,6)15(2,3)4/h9-11,19H,8H2,1-7H3
InChIKeyIHSKJTDMOPXZRT-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797
3-chloro-N-ethyl-4-(hydroxymethyl)benzenesulfonamide
CID 107090660
4-chloro-3-ethoxy-N-ethylbenzenesulfonamide
CID 6459389
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
4-amino-3-(2-chlorophenoxy)-N-ethylbenzenesulfonamide
CID 82902167
4-chloro-N-ethyl-3-(2-methylpropanoyl)benzenesulfonamide
CID 142910845
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
4-bromo-3-(ethylsulfamoyl)benzenesulfonic acid
CID 175695681
N-ethyl-3-hydroxy-4-methoxybenzenesulfonamide
CID 165487001
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide (CID 174069916) is 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(B(C)OC(C)(C)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide?
The InChIKey is IHSKJTDMOPXZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BClNO3S/c1-8-19-23(20,21)12-9-10-13(14(18)11-12)17(7)22-16(5,6)15(2,3)4/h9-11,19H,8H2,1-7H3.
What are the key properties of 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide?
3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide has a molecular weight of 359.73 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]benzenesulfonamide is sourced from PubChem (CID 174069916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).