2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide

C13H20N2O3S2 — CID 82741460

IUPAC2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C13H20N2O3S2/c1-15(12-5-6-18-10-12)20(16,17)8-7-19-13-4-2-3-11(14)9-13/h2-4,9,12H,5-8,10,14H2,1H3
InChIKeyBEOPLPUDZFOVQP-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.41
Rot. Bonds6

About 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide

2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide (PubChem CID 82741460) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide
PubChem CID82741460
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C13H20N2O3S2/c1-15(12-5-6-18-10-12)20(16,17)8-7-19-13-4-2-3-11(14)9-13/h2-4,9,12H,5-8,10,14H2,1H3
InChIKeyBEOPLPUDZFOVQP-UHFFFAOYSA-N
XLogP1.41
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide (CID 82741460) is 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide is CN(C1CCOC1)S(=O)(=O)CCSc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide?
The InChIKey is BEOPLPUDZFOVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-15(12-5-6-18-10-12)20(16,17)8-7-19-13-4-2-3-11(14)9-13/h2-4,9,12H,5-8,10,14H2,1H3.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide?
2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide has a molecular weight of 316.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-methyl-N-(oxolan-3-yl)ethanesulfonamide is sourced from PubChem (CID 82741460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).