5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid

C18H23N2O7PS — CID 87126889

IUPAC5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid
SMILESO=C(NCCCCCN(Oc1ccccc1)S(=O)(=O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C18H23N2O7PS/c21-18(28(22,23)24)19-14-8-3-9-15-20(27-16-10-4-1-5-11-16)29(25,26)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,19,21)(H2,22,23,24)
InChIKeyRQDFWRLZTAAPLW-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.73
Rot. Bonds11

About 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid

5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid (PubChem CID 87126889) has the molecular formula C18H23N2O7PS and a molecular weight of 442.43 g/mol. Its IUPAC name is 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid.

Molecular Properties

Compound Name5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid
PubChem CID87126889
Molecular FormulaC18H23N2O7PS
Molecular Weight442.43 g/mol
Exact Mass442.10
IUPAC Name5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid
SMILESO=C(NCCCCCN(Oc1ccccc1)S(=O)(=O)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C18H23N2O7PS/c21-18(28(22,23)24)19-14-8-3-9-15-20(27-16-10-4-1-5-11-16)29(25,26)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,19,21)(H2,22,23,24)
InChIKeyRQDFWRLZTAAPLW-UHFFFAOYSA-N
XLogP2.73
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-phenoxyphenyl)sulfonylamino]ethylamino]ethylcarbamoylphosphonic acid
CID 46865154
1-(benzenesulfonyl)-1-phenoxyurea
CID 54187275
benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
CID 25101903
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
[(2R)-2-amino-3-[(4-phenoxyphenyl)sulfonylamino]propyl]carbamoylphosphonic acid
CID 46865260
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
N-(5-diphenoxyphosphorylpentyl)benzamide
CID 71323655
ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
CID 87127080
benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
N-(6-bromohexyl)-2-phenoxyacetamide
CID 114008509

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid?
The IUPAC name of 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid (CID 87126889) is 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid.
What is the SMILES notation for 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid?
The canonical SMILES for 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid is O=C(NCCCCCN(Oc1ccccc1)S(=O)(=O)c1ccccc1)P(=O)(O)O.
What is the InChIKey of 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid?
The InChIKey is RQDFWRLZTAAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O7PS/c21-18(28(22,23)24)19-14-8-3-9-15-20(27-16-10-4-1-5-11-16)29(25,26)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,19,21)(H2,22,23,24).
What are the key properties of 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid?
5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid has a molecular weight of 442.43 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl(phenoxy)amino]pentylcarbamoylphosphonic acid is sourced from PubChem (CID 87126889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).