N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide

C11H24ClNO3S — CID 79601218

IUPACN-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)CCOC(C)C
InChIInChI=1S/C11H24ClNO3S/c1-9(2)7-11(8-12)13-17(14,15)6-5-16-10(3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyYKAAHXXYPKMPLA-UHFFFAOYSA-N
MW285.84 g/mol
LogP1.98
Rot. Bonds9

About N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide

N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide (PubChem CID 79601218) has the molecular formula C11H24ClNO3S and a molecular weight of 285.84 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide
PubChem CID79601218
Molecular FormulaC11H24ClNO3S
Molecular Weight285.84 g/mol
Exact Mass285.12
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)CCOC(C)C
InChIInChI=1S/C11H24ClNO3S/c1-9(2)7-11(8-12)13-17(14,15)6-5-16-10(3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyYKAAHXXYPKMPLA-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide (CID 79601218) is N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide is CC(C)CC(CCl)NS(=O)(=O)CCOC(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The InChIKey is YKAAHXXYPKMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24ClNO3S/c1-9(2)7-11(8-12)13-17(14,15)6-5-16-10(3)4/h9-11,13H,5-8H2,1-4H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide?
N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide has a molecular weight of 285.84 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79601218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).