[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H15N3O6S — CID 168682911

IUPAC[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc([N+](=O)[O-])ccc2CO)C1
InChIInChI=1S/C12H15N3O6S/c13-22(20,21)7-8-3-12(17)14(5-8)11-4-10(15(18)19)2-1-9(11)6-16/h1-2,4,8,16H,3,5-7H2,(H2,13,20,21)
InChIKeyJRAZVHQADFGFMT-UHFFFAOYSA-N
MW329.33 g/mol
LogP-0.27
Rot. Bonds5

About [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682911) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682911
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC Name[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc([N+](=O)[O-])ccc2CO)C1
InChIInChI=1S/C12H15N3O6S/c13-22(20,21)7-8-3-12(17)14(5-8)11-4-10(15(18)19)2-1-9(11)6-16/h1-2,4,8,16H,3,5-7H2,(H2,13,20,21)
InChIKeyJRAZVHQADFGFMT-UHFFFAOYSA-N
XLogP-0.27
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680984
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702065
S-[[1-[2-(hydroxymethyl)-4-nitrophenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668132
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
1-(2-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735

Frequently Asked Questions

What is the IUPAC name of [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682911) is [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2cc([N+](=O)[O-])ccc2CO)C1.
What is the InChIKey of [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is JRAZVHQADFGFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6S/c13-22(20,21)7-8-3-12(17)14(5-8)11-4-10(15(18)19)2-1-9(11)6-16/h1-2,4,8,16H,3,5-7H2,(H2,13,20,21).
What are the key properties of [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 329.33 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).