4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid

C17H21N2O7PS — CID 46866646

IUPAC4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid
SMILESO=C(NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C17H21N2O7PS/c20-17(27(21,22)23)18-12-4-5-13-19-28(24,25)16-10-8-15(9-11-16)26-14-6-2-1-3-7-14/h1-3,6-11,19H,4-5,12-13H2,(H,18,20)(H2,21,22,23)
InChIKeyGCWNMMYPQYXINB-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.42
Rot. Bonds10

About 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid

4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid (PubChem CID 46866646) has the molecular formula C17H21N2O7PS and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid.

Molecular Properties

Compound Name4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid
PubChem CID46866646
Molecular FormulaC17H21N2O7PS
Molecular Weight428.40 g/mol
Exact Mass428.08
IUPAC Name4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid
SMILESO=C(NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C17H21N2O7PS/c20-17(27(21,22)23)18-12-4-5-13-19-28(24,25)16-10-8-15(9-11-16)26-14-6-2-1-3-7-14/h1-3,6-11,19H,4-5,12-13H2,(H,18,20)(H2,21,22,23)
InChIKeyGCWNMMYPQYXINB-UHFFFAOYSA-N
XLogP2.42
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid?
The IUPAC name of 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid (CID 46866646) is 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid.
What is the SMILES notation for 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid?
The canonical SMILES for 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid is O=C(NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid?
The InChIKey is GCWNMMYPQYXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O7PS/c20-17(27(21,22)23)18-12-4-5-13-19-28(24,25)16-10-8-15(9-11-16)26-14-6-2-1-3-7-14/h1-3,6-11,19H,4-5,12-13H2,(H,18,20)(H2,21,22,23).
What are the key properties of 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid?
4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid has a molecular weight of 428.40 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenoxyphenyl)sulfonylamino]butylcarbamoylphosphonic acid is sourced from PubChem (CID 46866646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).