1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide

C12H18N2O4S2 — CID 62020179

IUPAC1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide
SMILESCC1(NS(=O)(=O)Cc2ccccc2N)CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S2/c1-12(6-7-19(15,16)9-12)14-20(17,18)8-10-4-2-3-5-11(10)13/h2-5,14H,6-9,13H2,1H3
InChIKeyTUCPIHCNUBKDCB-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.27
Rot. Bonds4

About 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide

1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide (PubChem CID 62020179) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide
PubChem CID62020179
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide
SMILESCC1(NS(=O)(=O)Cc2ccccc2N)CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S2/c1-12(6-7-19(15,16)9-12)14-20(17,18)8-10-4-2-3-5-11(10)13/h2-5,14H,6-9,13H2,1H3
InChIKeyTUCPIHCNUBKDCB-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': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide 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 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide?
The IUPAC name of 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide (CID 62020179) is 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide?
The canonical SMILES for 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide is CC1(NS(=O)(=O)Cc2ccccc2N)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide?
The InChIKey is TUCPIHCNUBKDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-12(6-7-19(15,16)9-12)14-20(17,18)8-10-4-2-3-5-11(10)13/h2-5,14H,6-9,13H2,1H3.
What are the key properties of 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide?
1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide 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 1-(2-aminophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)methanesulfonamide is sourced from PubChem (CID 62020179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).