2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide

C13H22N2O3S2 — CID 64600283

IUPAC2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide
SMILESCOCCC(C)NS(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C13H22N2O3S2/c1-11(6-7-18-2)15-20(16,17)9-8-19-13-5-3-4-12(14)10-13/h3-5,10-11,15H,6-9,14H2,1-2H3
InChIKeyLKZOQNISSBNBNL-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.71
Rot. Bonds9

About 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide

2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide (PubChem CID 64600283) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide
PubChem CID64600283
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide
SMILESCOCCC(C)NS(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C13H22N2O3S2/c1-11(6-7-18-2)15-20(16,17)9-8-19-13-5-3-4-12(14)10-13/h3-5,10-11,15H,6-9,14H2,1-2H3
InChIKeyLKZOQNISSBNBNL-UHFFFAOYSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-(4-methoxybutan-2-yl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide (CID 64600283) is 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide is COCCC(C)NS(=O)(=O)CCSc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide?
The InChIKey is LKZOQNISSBNBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-11(6-7-18-2)15-20(16,17)9-8-19-13-5-3-4-12(14)10-13/h3-5,10-11,15H,6-9,14H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide?
2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide has a molecular weight of 318.46 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(4-methoxybutan-2-yl)ethanesulfonamide is sourced from PubChem (CID 64600283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).