3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid

C16H19N2O7PS — CID 46866645

IUPAC3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid
SMILESO=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C16H19N2O7PS/c19-16(26(20,21)22)17-11-4-12-18-27(23,24)15-9-7-14(8-10-15)25-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2,(H,17,19)(H2,20,21,22)
InChIKeyWKUTYURYKGUAPC-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.03
Rot. Bonds9

About 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid

3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid (PubChem CID 46866645) has the molecular formula C16H19N2O7PS and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid.

Molecular Properties

Compound Name3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid
PubChem CID46866645
Molecular FormulaC16H19N2O7PS
Molecular Weight414.38 g/mol
Exact Mass414.07
IUPAC Name3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid
SMILESO=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C16H19N2O7PS/c19-16(26(20,21)22)17-11-4-12-18-27(23,24)15-9-7-14(8-10-15)25-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2,(H,17,19)(H2,20,21,22)
InChIKeyWKUTYURYKGUAPC-UHFFFAOYSA-N
XLogP2.03
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.03
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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Related Compounds

6-[(4-Phenoxyphenyl)sulfonylamino]hexylcarbamoylphosphonic acid
CID 46847340
1-[4-Phenoxybenzenesulfonamido]-2-[phosphonoformamido]ethane
CID 46866644
1-[4-Phenoxybenzenesulfonamido]-4-[phosphonoformamido]butane
CID 46866646
5-[(4-Phenoxyphenyl)sulfonylamino]pentylcarbamoylphosphonic acid
CID 46866647
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-phenoxyethyl)propanamide
CID 24983143
[(2R)-2-amino-3-[(4-phenoxyphenyl)sulfonylamino]propyl]carbamoylphosphonic acid
CID 46865260
4,4'-Oxybis(N-allylbenzenesulfonamide)
CID 4089423
N-cyclohexyl-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 18108602
N-(4-phenoxybutyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24552441
3-[(4-fluorophenyl)sulfonylamino]-N-(3-phenoxypropyl)propanamide
CID 33048211
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(2-fluorophenoxy)propyl]propanamide
CID 41937745
3-[(4-ethoxyphenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]propanamide
CID 42572108

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid?
The IUPAC name of 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid (CID 46866645) is 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid.
What is the SMILES notation for 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid?
The canonical SMILES for 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid is O=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid?
The InChIKey is WKUTYURYKGUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O7PS/c19-16(26(20,21)22)17-11-4-12-18-27(23,24)15-9-7-14(8-10-15)25-13-5-2-1-3-6-13/h1-3,5-10,18H,4,11-12H2,(H,17,19)(H2,20,21,22).
What are the key properties of 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid?
3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid has a molecular weight of 414.38 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenoxyphenyl)sulfonylamino]propylcarbamoylphosphonic acid is sourced from PubChem (CID 46866645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).