2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide

C13H20N2O2S2 — CID 106180578

IUPAC2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide
SMILESCC(C)=CCNS(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C13H20N2O2S2/c1-11(2)7-8-15-19(16,17)10-9-18-13-6-4-3-5-12(13)14/h3-7,15H,8-10,14H2,1-2H3
InChIKeyFTHSBSTZTCXJQA-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.25
Rot. Bonds7

About 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide (PubChem CID 106180578) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide
PubChem CID106180578
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide
SMILESCC(C)=CCNS(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C13H20N2O2S2/c1-11(2)7-8-15-19(16,17)10-9-18-13-6-4-3-5-12(13)14/h3-7,15H,8-10,14H2,1-2H3
InChIKeyFTHSBSTZTCXJQA-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)sulfanyl-N-(2-methylprop-2-enyl)ethanesulfonamide
CID 114615068
2-(2-aminophenyl)sulfanyl-N-(3-hydroxybutyl)ethanesulfonamide
CID 64927625
2-[2-(2-aminophenyl)sulfanylethylsulfonylamino]ethylurea
CID 83116775
2-(2-aminophenyl)sulfanyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanesulfonamide
CID 106391968
2-(2-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827317
2-(2-aminophenyl)sulfanyl-N-(2-methyl-4-pyridinyl)ethanesulfonamide
CID 79231178
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872921
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide
CID 106022293
2-(2-aminophenyl)sulfanyl-N-pyridazin-3-ylethanesulfonamide
CID 116786165
2-(2-aminophenyl)sulfanyl-N-(6-oxo-1H-pyridazin-3-yl)ethanesulfonamide
CID 116786253
2-(2-aminophenyl)sulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]ethanesulfonamide
CID 106208337
2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide
CID 106250267

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide (CID 106180578) is 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide is CC(C)=CCNS(=O)(=O)CCSc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide?
The InChIKey is FTHSBSTZTCXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-11(2)7-8-15-19(16,17)10-9-18-13-6-4-3-5-12(13)14/h3-7,15H,8-10,14H2,1-2H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-(3-methylbut-2-enyl)ethanesulfonamide is sourced from PubChem (CID 106180578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).