1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid

C13H18N2O4S — CID 138522085

IUPAC1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid
SMILESCC(NS(=O)(=O)O)c1ccc(N2C(=O)CCC2C)cc1
InChIInChI=1S/C13H18N2O4S/c1-9-3-8-13(16)15(9)12-6-4-11(5-7-12)10(2)14-20(17,18)19/h4-7,9-10,14H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyLJJZIMLAJILGDY-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.66
Rot. Bonds4

About 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid

1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid (PubChem CID 138522085) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid.

Molecular Properties

Compound Name1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid
PubChem CID138522085
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid
SMILESCC(NS(=O)(=O)O)c1ccc(N2C(=O)CCC2C)cc1
InChIInChI=1S/C13H18N2O4S/c1-9-3-8-13(16)15(9)12-6-4-11(5-7-12)10(2)14-20(17,18)19/h4-7,9-10,14H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyLJJZIMLAJILGDY-UHFFFAOYSA-N
XLogP1.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-5-methylpyrrolidin-2-one
CID 70667423
1-(4-azidophenyl)-5-methylpyrrolidin-2-one
CID 169324843
1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrrolidin-2-one
CID 168593452
5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one
CID 46986888
N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]cyclopentanecarboxamide
CID 131948204
2,6-dimethyl-N-[4-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]phenyl]pyridine-4-carboxamide
CID 164641938
N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
CID 131892415
1-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 91070786
1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid
CID 138522101
2-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]isoindole-1,3-dione
CID 168516358
1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(pyridin-3-ylamino)ethyl]urea
CID 118767577
1-[4-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]phenyl]-3-[2-(pyridin-3-ylamino)ethyl]urea
CID 125154948

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid?
The IUPAC name of 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid (CID 138522085) is 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid.
What is the SMILES notation for 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid?
The canonical SMILES for 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid is CC(NS(=O)(=O)O)c1ccc(N2C(=O)CCC2C)cc1.
What is the InChIKey of 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid?
The InChIKey is LJJZIMLAJILGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-3-8-13(16)15(9)12-6-4-11(5-7-12)10(2)14-20(17,18)19/h4-7,9-10,14H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid?
1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid has a molecular weight of 298.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]ethylsulfamic acid is sourced from PubChem (CID 138522085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).