5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide

C12H16N4O4S — CID 79901828

IUPAC5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide
SMILESCc1c(NC2CC(=O)N(C)C2=O)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H16N4O4S/c1-6-8(3-7(13)4-10(6)21(14,19)20)15-9-5-11(17)16(2)12(9)18/h3-4,9,15H,5,13H2,1-2H3,(H2,14,19,20)
InChIKeyKURQPRZTKJIBPG-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.61
Rot. Bonds3

About 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide

5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide (PubChem CID 79901828) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide
PubChem CID79901828
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide
SMILESCc1c(NC2CC(=O)N(C)C2=O)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H16N4O4S/c1-6-8(3-7(13)4-10(6)21(14,19)20)15-9-5-11(17)16(2)12(9)18/h3-4,9,15H,5,13H2,1-2H3,(H2,14,19,20)
InChIKeyKURQPRZTKJIBPG-UHFFFAOYSA-N
XLogP-0.61
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 ≤ 5-0.61
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide (CID 79901828) is 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide is Cc1c(NC2CC(=O)N(C)C2=O)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide?
The InChIKey is KURQPRZTKJIBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-6-8(3-7(13)4-10(6)21(14,19)20)15-9-5-11(17)16(2)12(9)18/h3-4,9,15H,5,13H2,1-2H3,(H2,14,19,20).
What are the key properties of 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide?
5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of -0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 79901828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).