1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide

C13H19N3O3S — CID 168717612

IUPAC1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCc1cc(C)c(N2CC(S(N)(=O)=O)CC2=O)c(C)c1N
InChIInChI=1S/C13H19N3O3S/c1-7-4-8(2)13(9(3)12(7)14)16-6-10(5-11(16)17)20(15,18)19/h4,10H,5-6,14H2,1-3H3,(H2,15,18,19)
InChIKeyQMCBWAPYMOQQPB-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.59
Rot. Bonds2

About 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide

1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168717612) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168717612
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
SMILESCc1cc(C)c(N2CC(S(N)(=O)=O)CC2=O)c(C)c1N
InChIInChI=1S/C13H19N3O3S/c1-7-4-8(2)13(9(3)12(7)14)16-6-10(5-11(16)17)20(15,18)19/h4,10H,5-6,14H2,1-3H3,(H2,15,18,19)
InChIKeyQMCBWAPYMOQQPB-UHFFFAOYSA-N
XLogP0.59
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717885
1-(2-bromo-4,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717703
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717870
1-(3,5-dichloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717575
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
1-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717723
1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717628
1-(2-bromo-5-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717714
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717881
1-(2-chloro-3-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717608
1-(5-iodo-4-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717618
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide (CID 168717612) is 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide is Cc1cc(C)c(N2CC(S(N)(=O)=O)CC2=O)c(C)c1N.
What is the InChIKey of 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is QMCBWAPYMOQQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-7-4-8(2)13(9(3)12(7)14)16-6-10(5-11(16)17)20(15,18)19/h4,10H,5-6,14H2,1-3H3,(H2,15,18,19).
What are the key properties of 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide?
1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,4,6-trimethylphenyl)-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168717612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).