3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride

C15H24ClN3O3S2 — CID 120610539

IUPAC3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C15H23N3O3S2.ClH/c16-14-4-2-1-3-13(14)5-6-15(19)17-7-12-23(20,21)18-8-10-22-11-9-18;/h1-4H,5-12,16H2,(H,17,19);1H
InChIKeyKYEMIYGEOBTMQH-UHFFFAOYSA-N
MW393.96 g/mol
LogP1.12
Rot. Bonds7

About 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride (PubChem CID 120610539) has the molecular formula C15H24ClN3O3S2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride
PubChem CID120610539
Molecular FormulaC15H24ClN3O3S2
Molecular Weight393.96 g/mol
Exact Mass393.09
IUPAC Name3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C15H23N3O3S2.ClH/c16-14-4-2-1-3-13(14)5-6-15(19)17-7-12-23(20,21)18-8-10-22-11-9-18;/h1-4H,5-12,16H2,(H,17,19);1H
InChIKeyKYEMIYGEOBTMQH-UHFFFAOYSA-N
XLogP1.12
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 51.12
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

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N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
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3-(2-aminophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
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3-(2-aminophenyl)-N-(thian-4-ylmethyl)propanamide
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N-[2-(azepan-1-ylsulfonyl)ethyl]-3-phenylpropanamide
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3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
CID 120612401
(3R)-3-naphthalen-1-yl-3-pyrrol-1-yl-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide
CID 125124170
2-fluoro-N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
CID 56782902
(2R)-2-amino-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride
CID 119319777

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride (CID 120610539) is 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride is Cl.Nc1ccccc1CCC(=O)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride?
The InChIKey is KYEMIYGEOBTMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S2.ClH/c16-14-4-2-1-3-13(14)5-6-15(19)17-7-12-23(20,21)18-8-10-22-11-9-18;/h1-4H,5-12,16H2,(H,17,19);1H.
What are the key properties of 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(2-thiomorpholin-4-ylsulfonylethyl)propanamide;hydrochloride is sourced from PubChem (CID 120610539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).