N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide

C9H20BrNO3S — CID 114294798

IUPACN-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(CBr)C(C)C
InChIInChI=1S/C9H20BrNO3S/c1-4-14-5-6-15(12,13)11-9(7-10)8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyXIFKMZQPHZGSJL-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.36
Rot. Bonds8

About N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide

N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide (PubChem CID 114294798) has the molecular formula C9H20BrNO3S and a molecular weight of 302.23 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide
PubChem CID114294798
Molecular FormulaC9H20BrNO3S
Molecular Weight302.23 g/mol
Exact Mass301.03
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(CBr)C(C)C
InChIInChI=1S/C9H20BrNO3S/c1-4-14-5-6-15(12,13)11-9(7-10)8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyXIFKMZQPHZGSJL-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.36
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-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
CID 114297285
N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
CID 83179051
N-butan-2-yl-2-ethoxyethanesulfonamide
CID 62732367
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
N-(1-amino-4,4-dimethylpentan-3-yl)-2-ethoxyethanesulfonamide
CID 106357429
N-(2-methylpentan-3-yl)propane-1-sulfonamide
CID 61481422
N-(1-bromopropan-2-yl)-2-methoxyethanesulfonamide
CID 114294443
1-bromo-N-(1-ethoxypropan-2-yl)methanesulfonamide
CID 83086572
2-ethoxy-N-[2-(propan-2-ylamino)ethyl]ethanesulfonamide
CID 63246255
N-(1-amino-4-methylpentan-3-yl)-2-methoxyethanesulfonamide
CID 106357397
N-(4-bromo-2-ethylbutyl)-2-ethoxyethanesulfonamide
CID 114298827

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide (CID 114294798) is N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC(CBr)C(C)C.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide?
The InChIKey is XIFKMZQPHZGSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO3S/c1-4-14-5-6-15(12,13)11-9(7-10)8(2)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide?
N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide has a molecular weight of 302.23 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 114294798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).