2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide

C12H16N4O4S — CID 115992830

IUPAC2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
SMILESCCC1C(=O)NC(=O)CN1c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H16N4O4S/c1-2-7-12(18)15-10(17)6-16(7)8-4-3-5-9(11(8)13)21(14,19)20/h3-5,7H,2,6,13H2,1H3,(H2,14,19,20)(H,15,17,18)
InChIKeyKOYCWQDAIWKDIF-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.84
Rot. Bonds3

About 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide

2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide (PubChem CID 115992830) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
PubChem CID115992830
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
SMILESCCC1C(=O)NC(=O)CN1c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H16N4O4S/c1-2-7-12(18)15-10(17)6-16(7)8-4-3-5-9(11(8)13)21(14,19)20/h3-5,7H,2,6,13H2,1H3,(H2,14,19,20)(H,15,17,18)
InChIKeyKOYCWQDAIWKDIF-UHFFFAOYSA-N
XLogP-0.84
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
CID 115992828
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
3-ethyl-4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 66068935
4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66068872
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
3-amino-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115935225
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
CID 66111348
4-(5-aminoquinolin-8-yl)-3-ethylpiperazine-2,6-dione
CID 66068288
3-ethyl-4-[3-(methylamino)-2-nitrophenyl]piperazine-2,6-dione
CID 80833167
4-[4-amino-2-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66067716
3-ethyl-4-[6-(ethylamino)-2-pyridinyl]piperazine-2,6-dione
CID 80850902
2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide
CID 112674981

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide (CID 115992830) is 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide is CCC1C(=O)NC(=O)CN1c1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
The InChIKey is KOYCWQDAIWKDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-2-7-12(18)15-10(17)6-16(7)8-4-3-5-9(11(8)13)21(14,19)20/h3-5,7H,2,6,13H2,1H3,(H2,14,19,20)(H,15,17,18).
What are the key properties of 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 115992830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).