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

C12H18N2O4S2 — CID 62085292

IUPACN-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESNc1ccc(CNS(=O)(=O)C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C12H18N2O4S2/c13-11-3-1-10(2-4-11)9-14-20(17,18)12-5-7-19(15,16)8-6-12/h1-4,12,14H,5-9,13H2
InChIKeyXQOOLFHOFGNLPK-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.27
Rot. Bonds4

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

N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 62085292) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID62085292
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC NameN-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESNc1ccc(CNS(=O)(=O)C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C12H18N2O4S2/c13-11-3-1-10(2-4-11)9-14-20(17,18)12-5-7-19(15,16)8-6-12/h1-4,12,14H,5-9,13H2
InChIKeyXQOOLFHOFGNLPK-UHFFFAOYSA-N
XLogP0.27
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)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-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide (CID 62085292) is N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide is Nc1ccc(CNS(=O)(=O)C2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is XQOOLFHOFGNLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c13-11-3-1-10(2-4-11)9-14-20(17,18)12-5-7-19(15,16)8-6-12/h1-4,12,14H,5-9,13H2.
What are the key properties of N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 62085292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).