2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide

C14H23N3O2S2 — CID 106022293

IUPAC2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C14H23N3O2S2/c1-17-8-4-5-12(17)11-16-21(18,19)10-9-20-14-7-3-2-6-13(14)15/h2-3,6-7,12,16H,4-5,8-11,15H2,1H3
InChIKeyMHXNUJHZCUIWSN-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.37
Rot. Bonds7

About 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide (PubChem CID 106022293) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide
PubChem CID106022293
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C14H23N3O2S2/c1-17-8-4-5-12(17)11-16-21(18,19)10-9-20-14-7-3-2-6-13(14)15/h2-3,6-7,12,16H,4-5,8-11,15H2,1H3
InChIKeyMHXNUJHZCUIWSN-UHFFFAOYSA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106024265
2-(2-aminophenyl)sulfanyl-N-(1-methyl-2-oxopyrrolidin-3-yl)ethanesulfonamide
CID 106250267
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 82872921
1-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 103270071
1-[3-(hydroxymethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106022671
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
2-[2-(2-aminophenyl)sulfanylethylsulfonylamino]ethylurea
CID 83116775
5-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 106028482
2-(2-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827317
N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106094851
2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 106022809
N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropan-1-amine
CID 103626279

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide (CID 106022293) is 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide is CN1CCCC1CNS(=O)(=O)CCSc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide?
The InChIKey is MHXNUJHZCUIWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-17-8-4-5-12(17)11-16-21(18,19)10-9-20-14-7-3-2-6-13(14)15/h2-3,6-7,12,16H,4-5,8-11,15H2,1H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide has a molecular weight of 329.49 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanesulfonamide is sourced from PubChem (CID 106022293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).