4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C15H16N4O4S3 — CID 43860654

IUPAC4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCCSC1CC(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIInChI=1S/C15H16N4O4S3/c16-5-7-24-12-9-13(20)19(14(12)21)10-1-3-11(4-2-10)26(22,23)18-15-17-6-8-25-15/h1-4,6,8,12H,5,7,9,16H2,(H,17,18)
InChIKeyLZTSXHBYNORCBY-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.27
Rot. Bonds7

About 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 43860654) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID43860654
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC Name4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCCSC1CC(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIInChI=1S/C15H16N4O4S3/c16-5-7-24-12-9-13(20)19(14(12)21)10-1-3-11(4-2-10)26(22,23)18-15-17-6-8-25-15/h1-4,6,8,12H,5,7,9,16H2,(H,17,18)
InChIKeyLZTSXHBYNORCBY-UHFFFAOYSA-N
XLogP1.27
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 43860663
4-[3-(aminomethyl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465914
4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466244
4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 980635
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
CID 653629
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90767532
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159355506
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
4-(2,5-dihydroxypyrrol-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54037138

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 43860654) is 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is NCCSC1CC(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.
What is the InChIKey of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LZTSXHBYNORCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c16-5-7-24-12-9-13(20)19(14(12)21)10-1-3-11(4-2-10)26(22,23)18-15-17-6-8-25-15/h1-4,6,8,12H,5,7,9,16H2,(H,17,18).
What are the key properties of 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 43860654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).