3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid

C17H22NO6PS — CID 70104609

IUPAC3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C17H22NO6PS/c1-3-17(4-2,25(19,20)21)18-26(22,23)16-12-10-15(11-13-16)24-14-8-6-5-7-9-14/h5-13,18H,3-4H2,1-2H3,(H2,19,20,21)
InChIKeyRMADPCZJMRRPBD-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.45
Rot. Bonds8

About 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid

3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid (PubChem CID 70104609) has the molecular formula C17H22NO6PS and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid
PubChem CID70104609
Molecular FormulaC17H22NO6PS
Molecular Weight399.41 g/mol
Exact Mass399.09
IUPAC Name3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C17H22NO6PS/c1-3-17(4-2,25(19,20)21)18-26(22,23)16-12-10-15(11-13-16)24-14-8-6-5-7-9-14/h5-13,18H,3-4H2,1-2H3,(H2,19,20,21)
InChIKeyRMADPCZJMRRPBD-UHFFFAOYSA-N
XLogP3.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide
CID 68508410
4-phenoxy-N-(1-phenylpropyl)benzenesulfonamide
CID 43904422
4-phenoxy-N-(4-phenylphenyl)sulfonylbenzamide
CID 53473228
2-[2-[(4-phenoxyphenyl)sulfonylamino]ethylamino]ethylcarbamoylphosphonic acid
CID 46865154
3-[4-(tert-butylsulfamoyl)phenyl]-N-(4-phenoxyphenyl)propanamide
CID 4044394
N-[2-(4-ethoxyphenoxy)ethyl]-4-phenoxybenzenesulfonamide
CID 30366250
(2S)-2-(benzenesulfonamido)-2-phenylbutanoate
CID 6942302
1-diethylphosphoryl-4-phenoxybenzene
CID 139885609
[(2R)-2-amino-3-[(4-phenoxyphenyl)sulfonylamino]propyl]carbamoylphosphonic acid
CID 46865260
ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
CID 87127080
ethane-1,2-diol;phenoxybenzene;phosphoric acid
CID 175293363
tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
CID 66727891

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid (CID 70104609) is 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid is CCC(CC)(NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid?
The InChIKey is RMADPCZJMRRPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO6PS/c1-3-17(4-2,25(19,20)21)18-26(22,23)16-12-10-15(11-13-16)24-14-8-6-5-7-9-14/h5-13,18H,3-4H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid?
3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid has a molecular weight of 399.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 70104609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).