N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide

C9H20ClNO4S2 — CID 65030575

IUPACN-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-8(2)6-9(7-10)11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyGBWJPYFZIRXWNI-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.60
Rot. Bonds8

About N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide

N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide (PubChem CID 65030575) has the molecular formula C9H20ClNO4S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
PubChem CID65030575
Molecular FormulaC9H20ClNO4S2
Molecular Weight305.85 g/mol
Exact Mass305.05
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-8(2)6-9(7-10)11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyGBWJPYFZIRXWNI-UHFFFAOYSA-N
XLogP0.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 83059587
CID 83059587
CID 43653847
CID 43653847
CID 43653902
CID 43653902
CID 43654133
CID 43654133
CID 61466620
CID 61466620
CID 61471322
CID 61471322
CID 63837342
CID 63837342
CID 65030833
CID 65030833
CID 65030888
CID 65030888
CID 65030938
CID 65030938
CID 65030984
CID 65030984
CID 65030985
CID 65030985

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide (CID 65030575) is N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide is CC(C)CC(CCl)NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
The InChIKey is GBWJPYFZIRXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S2/c1-8(2)6-9(7-10)11-17(14,15)5-4-16(3,12)13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide?
N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide has a molecular weight of 305.85 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 65030575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).