2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide

C17H19N3O3S3 — CID 46541498

IUPAC2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCN(CC(=O)NCCSCc1cccs1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O3S3/c1-20(26(22,23)16-6-4-14(11-18)5-7-16)12-17(21)19-8-10-24-13-15-3-2-9-25-15/h2-7,9H,8,10,12-13H2,1H3,(H,19,21)
InChIKeyBZLXOBBQPNJDIJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.29
Rot. Bonds9

About 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide

2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 46541498) has the molecular formula C17H19N3O3S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
PubChem CID46541498
Molecular FormulaC17H19N3O3S3
Molecular Weight409.56 g/mol
Exact Mass409.06
IUPAC Name2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCN(CC(=O)NCCSCc1cccs1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O3S3/c1-20(26(22,23)16-6-4-14(11-18)5-7-16)12-17(21)19-8-10-24-13-15-3-2-9-25-15/h2-7,9H,8,10,12-13H2,1H3,(H,19,21)
InChIKeyBZLXOBBQPNJDIJ-UHFFFAOYSA-N
XLogP2.29
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 17467467
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 18113796
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100718307
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
CID 8955143
4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 24537823
4-cyano-N-ethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 30171718
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31807936
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(3,5-dichlorophenyl)acetamide
CID 31763987
2-(4-chlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582665
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 32925814
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 46423833

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide (CID 46541498) is 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide is CN(CC(=O)NCCSCc1cccs1)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is BZLXOBBQPNJDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S3/c1-20(26(22,23)16-6-4-14(11-18)5-7-16)12-17(21)19-8-10-24-13-15-3-2-9-25-15/h2-7,9H,8,10,12-13H2,1H3,(H,19,21).
What are the key properties of 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 46541498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).