6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid

C19H25N2O7PS — CID 46847340

IUPAC6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid
SMILESO=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C19H25N2O7PS/c22-19(29(23,24)25)20-14-6-1-2-7-15-21-30(26,27)18-12-10-17(11-13-18)28-16-8-4-3-5-9-16/h3-5,8-13,21H,1-2,6-7,14-15H2,(H,20,22)(H2,23,24,25)
InChIKeyPHBFNHNDQZJMJU-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.20
Rot. Bonds12

About 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid

6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid (PubChem CID 46847340) has the molecular formula C19H25N2O7PS and a molecular weight of 456.46 g/mol. Its IUPAC name is 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid.

Molecular Properties

Compound Name6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid
PubChem CID46847340
Molecular FormulaC19H25N2O7PS
Molecular Weight456.46 g/mol
Exact Mass456.11
IUPAC Name6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid
SMILESO=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C19H25N2O7PS/c22-19(29(23,24)25)20-14-6-1-2-7-15-21-30(26,27)18-12-10-17(11-13-18)28-16-8-4-3-5-9-16/h3-5,8-13,21H,1-2,6-7,14-15H2,(H,20,22)(H2,23,24,25)
InChIKeyPHBFNHNDQZJMJU-UHFFFAOYSA-N
XLogP3.20
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.20
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 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid?
The IUPAC name of 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid (CID 46847340) is 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid.
What is the SMILES notation for 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid?
The canonical SMILES for 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid is O=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid?
The InChIKey is PHBFNHNDQZJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O7PS/c22-19(29(23,24)25)20-14-6-1-2-7-15-21-30(26,27)18-12-10-17(11-13-18)28-16-8-4-3-5-9-16/h3-5,8-13,21H,1-2,6-7,14-15H2,(H,20,22)(H2,23,24,25).
What are the key properties of 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid?
6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid has a molecular weight of 456.46 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid is sourced from PubChem (CID 46847340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).