1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide

C12H16N2O5S — CID 168719258

IUPAC1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)C1CC(=O)N(c2cc(CO)cc(CO)c2)C1
InChIInChI=1S/C12H16N2O5S/c13-20(18,19)11-4-12(17)14(5-11)10-2-8(6-15)1-9(3-10)7-16/h1-3,11,15-16H,4-7H2,(H2,13,18,19)
InChIKeyQPAXDIQLJQPYJZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.94
Rot. Bonds4

About 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide

1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168719258) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
PubChem CID168719258
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)C1CC(=O)N(c2cc(CO)cc(CO)c2)C1
InChIInChI=1S/C12H16N2O5S/c13-20(18,19)11-4-12(17)14(5-11)10-2-8(6-15)1-9(3-10)7-16/h1-3,11,15-16H,4-7H2,(H2,13,18,19)
InChIKeyQPAXDIQLJQPYJZ-UHFFFAOYSA-N
XLogP-0.94
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717870
1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717729
1-[4-fluoro-3-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718735
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
1-(3,5-dichloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717575
5-oxo-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719381
5-oxo-1-pyridin-4-ylpyrrolidine-3-sulfonamide
CID 168719467
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
1-(3,4-dibromophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718706

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide (CID 168719258) is 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide is NS(=O)(=O)C1CC(=O)N(c2cc(CO)cc(CO)c2)C1.
What is the InChIKey of 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is QPAXDIQLJQPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c13-20(18,19)11-4-12(17)14(5-11)10-2-8(6-15)1-9(3-10)7-16/h1-3,11,15-16H,4-7H2,(H2,13,18,19).
What are the key properties of 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide?
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 300.34 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168719258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).