N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide

C9H20ClNO3S — CID 83178902

IUPACN-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(CCCl)NS(=O)(=O)CCOC(C)C
InChIInChI=1S/C9H20ClNO3S/c1-8(2)14-6-7-15(12,13)11-9(3)4-5-10/h8-9,11H,4-7H2,1-3H3
InChIKeyIDWFFDFIBQVCEH-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.35
Rot. Bonds8

About N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide

N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide (PubChem CID 83178902) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide
PubChem CID83178902
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC NameN-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(CCCl)NS(=O)(=O)CCOC(C)C
InChIInChI=1S/C9H20ClNO3S/c1-8(2)14-6-7-15(12,13)11-9(3)4-5-10/h8-9,11H,4-7H2,1-3H3
InChIKeyIDWFFDFIBQVCEH-UHFFFAOYSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutan-2-yl)-2-methoxyethanesulfonamide
CID 78998841
N-(5-chloropentyl)-2-propan-2-yloxyethanesulfonamide
CID 107322763
N-hex-1-yn-3-yl-2-propan-2-yloxyethanesulfonamide
CID 106898849
N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yloxyethanesulfonamide
CID 104981847
N-[(2R)-1-hydroxybutan-2-yl]-2-propan-2-yloxyethanesulfonamide
CID 103918606
N-(3-aminobutyl)-2-propan-2-yloxyethanesulfonamide
CID 79593799
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 79601129
N-(1-amino-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide;hydrochloride
CID 119983116
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-propan-2-yloxyethanesulfonamide
CID 115456635
N-(5-chloropentan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521746
N-(4-bromobutan-2-yl)-2-ethoxyethanesulfonamide
CID 83179051

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide (CID 83178902) is N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide is CC(CCCl)NS(=O)(=O)CCOC(C)C.
What is the InChIKey of N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The InChIKey is IDWFFDFIBQVCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-8(2)14-6-7-15(12,13)11-9(3)4-5-10/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 83178902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).