4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid

C15H20N2O4S — CID 20504599

IUPAC4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid
SMILESCC1CCN(C(=O)NCCc2ccc(S(=O)O)cc2)C(=O)C1
InChIInChI=1S/C15H20N2O4S/c1-11-7-9-17(14(18)10-11)15(19)16-8-6-12-2-4-13(5-3-12)22(20)21/h2-5,11H,6-10H2,1H3,(H,16,19)(H,20,21)
InChIKeyQDNXVYHGBVPJBR-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.78
Rot. Bonds4

About 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid

4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid (PubChem CID 20504599) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid
PubChem CID20504599
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid
SMILESCC1CCN(C(=O)NCCc2ccc(S(=O)O)cc2)C(=O)C1
InChIInChI=1S/C15H20N2O4S/c1-11-7-9-17(14(18)10-11)15(19)16-8-6-12-2-4-13(5-3-12)22(20)21/h2-5,11H,6-10H2,1H3,(H,16,19)(H,20,21)
InChIKeyQDNXVYHGBVPJBR-UHFFFAOYSA-N
XLogP1.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid?
The IUPAC name of 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid (CID 20504599) is 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid.
What is the SMILES notation for 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid?
The canonical SMILES for 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid is CC1CCN(C(=O)NCCc2ccc(S(=O)O)cc2)C(=O)C1.
What is the InChIKey of 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid?
The InChIKey is QDNXVYHGBVPJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11-7-9-17(14(18)10-11)15(19)16-8-6-12-2-4-13(5-3-12)22(20)21/h2-5,11H,6-10H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid?
4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid has a molecular weight of 324.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-2-oxopiperidine-1-carbonyl)amino]ethyl]benzenesulfinic acid is sourced from PubChem (CID 20504599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).