N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide

C8H18BrNO3S — CID 83179051

IUPACN-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(C)CCBr
InChIInChI=1S/C8H18BrNO3S/c1-3-13-6-7-14(11,12)10-8(2)4-5-9/h8,10H,3-7H2,1-2H3
InChIKeyJLOKGXGNOXNZON-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.12
Rot. Bonds8

About N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide

N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide (PubChem CID 83179051) has the molecular formula C8H18BrNO3S and a molecular weight of 288.21 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
PubChem CID83179051
Molecular FormulaC8H18BrNO3S
Molecular Weight288.21 g/mol
Exact Mass287.02
IUPAC NameN-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(C)CCBr
InChIInChI=1S/C8H18BrNO3S/c1-3-13-6-7-14(11,12)10-8(2)4-5-9/h8,10H,3-7H2,1-2H3
InChIKeyJLOKGXGNOXNZON-UHFFFAOYSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-ethoxyethanesulfonamide
CID 62732367
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide
CID 114294798
N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
CID 114297285
N-(4-bromo-2-ethylbutyl)-2-ethoxyethanesulfonamide
CID 114298827
N-[2-(2-bromoethyl)pentyl]-2-ethoxyethanesulfonamide
CID 106118395
1-bromo-N-(1-ethoxypropan-2-yl)methanesulfonamide
CID 83086572
N-(1-bromopropan-2-yl)-2-methoxyethanesulfonamide
CID 114294443
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
N-(4-hydroxybutan-2-yl)-2-methoxyethanesulfonamide
CID 78998841
N-(1-amino-4,4-dimethylpentan-3-yl)-2-ethoxyethanesulfonamide
CID 106357429
1-bromo-N-(5-methylhexan-2-yl)methanesulfonamide
CID 83092799

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide (CID 83179051) is N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC(C)CCBr.
What is the InChIKey of N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide?
The InChIKey is JLOKGXGNOXNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrNO3S/c1-3-13-6-7-14(11,12)10-8(2)4-5-9/h8,10H,3-7H2,1-2H3.
What are the key properties of N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide?
N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide has a molecular weight of 288.21 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 83179051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).