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

C12H16N4O4S — CID 115992828

IUPAC2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
SMILESCC1(C)C(=O)NC(=O)CN1c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H16N4O4S/c1-12(2)11(18)15-9(17)6-16(12)7-4-3-5-8(10(7)13)21(14,19)20/h3-5H,6,13H2,1-2H3,(H2,14,19,20)(H,15,17,18)
InChIKeyASRKHCCCVRNISV-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.84
Rot. Bonds2

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

2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide (PubChem CID 115992828) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
PubChem CID115992828
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
SMILESCC1(C)C(=O)NC(=O)CN1c1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H16N4O4S/c1-12(2)11(18)15-9(17)6-16(12)7-4-3-5-8(10(7)13)21(14,19)20/h3-5H,6,13H2,1-2H3,(H2,14,19,20)(H,15,17,18)
InChIKeyASRKHCCCVRNISV-UHFFFAOYSA-N
XLogP-0.84
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
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'}

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Related Compounds

2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115546460
2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
CID 115992830
4-[2-[(1S)-1-aminoethyl]-3-fluorophenyl]-3,3-dimethylpiperazine-2,6-dione
CID 79026777
2-amino-3-(4-hydroxy-4-methylpiperidin-1-yl)benzenesulfonamide
CID 112675007
4-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075751
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512748
4-(3-hydrazinyl-2-nitrophenyl)-3,3-dimethylpiperazine-2,6-dione
CID 80925586
2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide
CID 112674981
3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzamide
CID 115935224
4-(3-bromo-4-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 104778520
2-amino-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide
CID 104957789
methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
CID 115935223

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide (CID 115992828) is 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide is CC1(C)C(=O)NC(=O)CN1c1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
The InChIKey is ASRKHCCCVRNISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-12(2)11(18)15-9(17)6-16(12)7-4-3-5-8(10(7)13)21(14,19)20/h3-5H,6,13H2,1-2H3,(H2,14,19,20)(H,15,17,18).
What are the key properties of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide?
2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 115992828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).