1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide

C12H16N2O4S — CID 168717729

IUPAC1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
SMILESCc1ccc(CO)cc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H16N2O4S/c1-8-2-3-9(7-15)4-11(8)14-6-10(5-12(14)16)19(13,17)18/h2-4,10,15H,5-7H2,1H3,(H2,13,17,18)
InChIKeyKDFFPBDCAVNDDW-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.12
Rot. Bonds3

About 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide

1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168717729) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
PubChem CID168717729
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
SMILESCc1ccc(CO)cc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H16N2O4S/c1-8-2-3-9(7-15)4-11(8)14-6-10(5-12(14)16)19(13,17)18/h2-4,10,15H,5-7H2,1H3,(H2,13,17,18)
InChIKeyKDFFPBDCAVNDDW-UHFFFAOYSA-N
XLogP-0.12
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717723
1-[2-(hydroxymethyl)-4-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717669
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719258
1-(2-chloro-3-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717608
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717628
1-(4-hydroxy-2,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717885
4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168717675
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717592
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717870
1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717604

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide (CID 168717729) is 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide is Cc1ccc(CO)cc1N1CC(S(N)(=O)=O)CC1=O.
What is the InChIKey of 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is KDFFPBDCAVNDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8-2-3-9(7-15)4-11(8)14-6-10(5-12(14)16)19(13,17)18/h2-4,10,15H,5-7H2,1H3,(H2,13,17,18).
What are the key properties of 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide?
1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 284.34 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168717729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).