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

C12H18N4O3S — CID 63595984

IUPAC3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide
SMILESCC1(C)C(=O)NCCN1c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H18N4O3S/c1-12(2)11(17)15-3-4-16(12)9-5-8(13)6-10(7-9)20(14,18)19/h5-7H,3-4,13H2,1-2H3,(H,15,17)(H2,14,18,19)
InChIKeyIJLZDLZTCHZZHY-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.37
Rot. Bonds2

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

3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide (PubChem CID 63595984) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide
PubChem CID63595984
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide
SMILESCC1(C)C(=O)NCCN1c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H18N4O3S/c1-12(2)11(17)15-3-4-16(12)9-5-8(13)6-10(7-9)20(14,18)19/h5-7H,3-4,13H2,1-2H3,(H,15,17)(H2,14,18,19)
InChIKeyIJLZDLZTCHZZHY-UHFFFAOYSA-N
XLogP-0.37
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide (CID 63595984) is 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide is CC1(C)C(=O)NCCN1c1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide?
The InChIKey is IJLZDLZTCHZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-12(2)11(17)15-3-4-16(12)9-5-8(13)6-10(7-9)20(14,18)19/h5-7H,3-4,13H2,1-2H3,(H,15,17)(H2,14,18,19).
What are the key properties of 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide?
3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide has a molecular weight of 298.37 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 63595984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).