N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide

C10H22BrNO3S — CID 114297285

IUPACN-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(CBr)CC(C)C
InChIInChI=1S/C10H22BrNO3S/c1-4-15-5-6-16(13,14)12-10(8-11)7-9(2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyVROCATGBHWFCSD-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.75
Rot. Bonds9

About N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide

N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide (PubChem CID 114297285) has the molecular formula C10H22BrNO3S and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
PubChem CID114297285
Molecular FormulaC10H22BrNO3S
Molecular Weight316.26 g/mol
Exact Mass315.05
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(CBr)CC(C)C
InChIInChI=1S/C10H22BrNO3S/c1-4-15-5-6-16(13,14)12-10(8-11)7-9(2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyVROCATGBHWFCSD-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.75
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-methylsulfonylethanesulfonamide
CID 114297331
N-(1-bromo-3-methylbutan-2-yl)-2-ethoxyethanesulfonamide
CID 114294798
N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
CID 83179051
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
N-butan-2-yl-2-ethoxyethanesulfonamide
CID 62732367
N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
CID 65030939
2-ethoxy-N-(2-hydroxy-4-methylpentyl)ethanesulfonamide
CID 103834355
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
2-ethoxy-N-[2-(propan-2-ylamino)ethyl]ethanesulfonamide
CID 63246255
N-(1-amino-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide;hydrochloride
CID 119983116
N-(1-bromopropan-2-yl)-2-methoxyethanesulfonamide
CID 114294443
1-bromo-N-(1-ethoxypropan-2-yl)methanesulfonamide
CID 83086572

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide (CID 114297285) is N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC(CBr)CC(C)C.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
The InChIKey is VROCATGBHWFCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrNO3S/c1-4-15-5-6-16(13,14)12-10(8-11)7-9(2)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide has a molecular weight of 316.26 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 114297285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).