[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H17N3O3S — CID 168681397

IUPAC[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCc1cc(N)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C12H17N3O3S/c1-8-4-10(13)2-3-11(8)15-6-9(5-12(15)16)7-19(14,17)18/h2-4,9H,5-7,13H2,1H3,(H2,14,17,18)
InChIKeyGFHLCRXZMQBRKV-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.22
Rot. Bonds3

About [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168681397) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168681397
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCc1cc(N)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C12H17N3O3S/c1-8-4-10(13)2-3-11(8)15-6-9(5-12(15)16)7-19(14,17)18/h2-4,9H,5-7,13H2,1H3,(H2,14,17,18)
InChIKeyGFHLCRXZMQBRKV-UHFFFAOYSA-N
XLogP0.22
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.22
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-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681682
[1-(6-fluoro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681619
[1-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673300
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(6-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681533
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682704
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
[1-(2-ethoxy-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680870
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168681397) is [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is Cc1cc(N)ccc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is GFHLCRXZMQBRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-4-10(13)2-3-11(8)15-6-9(5-12(15)16)7-19(14,17)18/h2-4,9H,5-7,13H2,1H3,(H2,14,17,18).
What are the key properties of [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 283.35 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168681397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).