N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide

C11H22ClNO4S2 — CID 65031192

IUPACN-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-9(2)7-10(8-12)13-19(16,17)11-3-5-18(14,15)6-4-11/h9-11,13H,3-8H2,1-2H3
InChIKeyPJUYQFNLSVFATE-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.14
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide

N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 65031192) has the molecular formula C11H22ClNO4S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide
PubChem CID65031192
Molecular FormulaC11H22ClNO4S2
Molecular Weight331.89 g/mol
Exact Mass331.07
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-9(2)7-10(8-12)13-19(16,17)11-3-5-18(14,15)6-4-11/h9-11,13H,3-8H2,1-2H3
InChIKeyPJUYQFNLSVFATE-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 43653906
CID 43653906
CID 63923008
CID 63923008
CID 65030575
CID 65030575
CID 65030762
CID 65030762
CID 65030888
CID 65030888
CID 65030984
CID 65030984
CID 65030989
CID 65030989
CID 65031035
CID 65031035
CID 65031040
CID 65031040
CID 65031190
CID 65031190
CID 65032067
CID 65032067
CID 65032366
CID 65032366

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide (CID 65031192) is N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide is CC(C)CC(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is PJUYQFNLSVFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S2/c1-9(2)7-10(8-12)13-19(16,17)11-3-5-18(14,15)6-4-11/h9-11,13H,3-8H2,1-2H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide?
N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 331.89 g/mol, XLogP of 1.14, 6 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)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 65031192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).