N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide

C9H20ClNO4S2 — CID 65032732

IUPACN-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-4-9(5-2,8-10)11-17(14,15)7-6-16(3,12)13/h11H,4-8H2,1-3H3
InChIKeyLENMTDLKICFCKG-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.75
Rot. Bonds8

About N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide

N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide (PubChem CID 65032732) has the molecular formula C9H20ClNO4S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide
PubChem CID65032732
Molecular FormulaC9H20ClNO4S2
Molecular Weight305.85 g/mol
Exact Mass305.05
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-4-9(5-2,8-10)11-17(14,15)7-6-16(3,12)13/h11H,4-8H2,1-3H3
InChIKeyLENMTDLKICFCKG-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide (CID 65032732) is N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide is CCC(CC)(CCl)NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide?
The InChIKey is LENMTDLKICFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S2/c1-4-9(5-2,8-10)11-17(14,15)7-6-16(3,12)13/h11H,4-8H2,1-3H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide?
N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide has a molecular weight of 305.85 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 65032732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).