1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid

C15H19F2N3O5S — CID 122013280

IUPAC1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H19F2N3O5S/c16-11-1-2-13(12(17)9-11)26(24,25)19-6-5-18-15(23)20-7-3-10(4-8-20)14(21)22/h1-2,9-10,19H,3-8H2,(H,18,23)(H,21,22)
InChIKeyQDCWGKGRHNQJJA-UHFFFAOYSA-N
MW391.40 g/mol
LogP0.75
Rot. Bonds6

About 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid

1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122013280) has the molecular formula C15H19F2N3O5S and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122013280
Molecular FormulaC15H19F2N3O5S
Molecular Weight391.40 g/mol
Exact Mass391.10
IUPAC Name1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C15H19F2N3O5S/c16-11-1-2-13(12(17)9-11)26(24,25)19-6-5-18-15(23)20-7-3-10(4-8-20)14(21)22/h1-2,9-10,19H,3-8H2,(H,18,23)(H,21,22)
InChIKeyQDCWGKGRHNQJJA-UHFFFAOYSA-N
XLogP0.75
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid (CID 122013280) is 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is QDCWGKGRHNQJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O5S/c16-11-1-2-13(12(17)9-11)26(24,25)19-6-5-18-15(23)20-7-3-10(4-8-20)14(21)22/h1-2,9-10,19H,3-8H2,(H,18,23)(H,21,22).
What are the key properties of 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid?
1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-difluorophenyl)sulfonylamino]ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122013280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).