[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H17N3O4S — CID 168683014

IUPAC[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNc1cc(CO)cc(N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C12H17N3O4S/c13-10-1-8(6-16)2-11(4-10)15-5-9(3-12(15)17)7-20(14,18)19/h1-2,4,9,16H,3,5-7,13H2,(H2,14,18,19)
InChIKeyPFMZEJFQLWAJLQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.60
Rot. Bonds4

About [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168683014) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168683014
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNc1cc(CO)cc(N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C12H17N3O4S/c13-10-1-8(6-16)2-11(4-10)15-5-9(3-12(15)17)7-20(14,18)19/h1-2,4,9,16H,3,5-7,13H2,(H2,14,18,19)
InChIKeyPFMZEJFQLWAJLQ-UHFFFAOYSA-N
XLogP-0.60
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123
[1-[4-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683084
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683033
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719258
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
[1-(3-chloro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682499
[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682592
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707095
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683247

Frequently Asked Questions

What is the IUPAC name of [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168683014) is [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is Nc1cc(CO)cc(N2CC(CS(N)(=O)=O)CC2=O)c1.
What is the InChIKey of [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PFMZEJFQLWAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-10-1-8(6-16)2-11(4-10)15-5-9(3-12(15)17)7-20(14,18)19/h1-2,4,9,16H,3,5-7,13H2,(H2,14,18,19).
What are the key properties of [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168683014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).