N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide

C12H22ClNO4S2 — CID 65032540

IUPACN-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCC2CCCCC2Cl)CC1
InChIInChI=1S/C12H22ClNO4S2/c13-12-4-2-1-3-10(12)9-14-20(17,18)11-5-7-19(15,16)8-6-11/h10-12,14H,1-9H2
InChIKeyWQDMLQDXOSDBSN-UHFFFAOYSA-N
MW343.90 g/mol
LogP1.28
Rot. Bonds4

About N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide

N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 65032540) has the molecular formula C12H22ClNO4S2 and a molecular weight of 343.90 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID65032540
Molecular FormulaC12H22ClNO4S2
Molecular Weight343.90 g/mol
Exact Mass343.07
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCC2CCCCC2Cl)CC1
InChIInChI=1S/C12H22ClNO4S2/c13-12-4-2-1-3-10(12)9-14-20(17,18)11-5-7-19(15,16)8-6-11/h10-12,14H,1-9H2
InChIKeyWQDMLQDXOSDBSN-UHFFFAOYSA-N
XLogP1.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-chlorocyclohexyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide (CID 65032540) is N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCC2CCCCC2Cl)CC1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is WQDMLQDXOSDBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO4S2/c13-12-4-2-1-3-10(12)9-14-20(17,18)11-5-7-19(15,16)8-6-11/h10-12,14H,1-9H2.
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 343.90 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 65032540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).