2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C12H19N3O3S2 — CID 84557592

IUPAC2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNCCSCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S2/c13-6-8-19-9-12(16)15-7-5-10-1-3-11(4-2-10)20(14,17)18/h1-4H,5-9,13H2,(H,15,16)(H2,14,17,18)
InChIKeyCASIWMMHOOHFMN-UHFFFAOYSA-N
MW317.44 g/mol
LogP-0.32
Rot. Bonds8

About 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 84557592) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID84557592
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNCCSCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S2/c13-6-8-19-9-12(16)15-7-5-10-1-3-11(4-2-10)20(14,17)18/h1-4H,5-9,13H2,(H,15,16)(H2,14,17,18)
InChIKeyCASIWMMHOOHFMN-UHFFFAOYSA-N
XLogP-0.32
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55753204
2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 9210377
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 8623417
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002532
2-(2,4-difluorophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 9046240
2-pyrrol-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 110688566
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
2-(methanesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 112993993
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 84557592) is 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NCCSCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is CASIWMMHOOHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c13-6-8-19-9-12(16)15-7-5-10-1-3-11(4-2-10)20(14,17)18/h1-4H,5-9,13H2,(H,15,16)(H2,14,17,18).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 317.44 g/mol, XLogP of -0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 84557592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).