N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide

C11H22ClNO4S2 — CID 65031731

IUPACN-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-3-11(4-2,9-12)13-19(16,17)10-5-7-18(14,15)8-6-10/h10,13H,3-9H2,1-2H3
InChIKeyYPKFFVPBKMQLRW-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.28
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide

N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 65031731) has the molecular formula C11H22ClNO4S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide
PubChem CID65031731
Molecular FormulaC11H22ClNO4S2
Molecular Weight331.89 g/mol
Exact Mass331.07
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-3-11(4-2,9-12)13-19(16,17)10-5-7-18(14,15)8-6-10/h10,13H,3-9H2,1-2H3
InChIKeyYPKFFVPBKMQLRW-UHFFFAOYSA-N
XLogP1.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 51.28
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]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide (CID 65031731) is N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide is CCC(CC)(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is YPKFFVPBKMQLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S2/c1-3-11(4-2,9-12)13-19(16,17)10-5-7-18(14,15)8-6-10/h10,13H,3-9H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide?
N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 331.89 g/mol, XLogP of 1.28, 6 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]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 65031731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).