(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid

C14H15N2O7PS — CID 12968672

IUPAC(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H15N2O7PS/c17-16(18)13-6-8-14(9-7-13)23-24(19,20)11-15-25(21,22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)
InChIKeyPSIPKKPTIVXKRK-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.24
Rot. Bonds8

About (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid

(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid (PubChem CID 12968672) has the molecular formula C14H15N2O7PS and a molecular weight of 386.32 g/mol. Its IUPAC name is (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid.

Molecular Properties

Compound Name(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid
PubChem CID12968672
Molecular FormulaC14H15N2O7PS
Molecular Weight386.32 g/mol
Exact Mass386.03
IUPAC Name(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H15N2O7PS/c17-16(18)13-6-8-14(9-7-13)23-24(19,20)11-15-25(21,22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)
InChIKeyPSIPKKPTIVXKRK-UHFFFAOYSA-N
XLogP2.24
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenoxy)-[(thiophen-3-ylsulfonylamino)methyl]phosphinic acid
CID 87668429
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
N-(benzenesulfonamido)-(4-nitrophenoxy)phosphonamidic acid
CID 67121222
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
(4-nitrophenyl) phosphate
CID 4686862
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid
CID 91196162

Frequently Asked Questions

What is the IUPAC name of (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid?
The IUPAC name of (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid (CID 12968672) is (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid.
What is the SMILES notation for (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid?
The canonical SMILES for (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid is O=[N+]([O-])c1ccc(OP(=O)(O)CNS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid?
The InChIKey is PSIPKKPTIVXKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O7PS/c17-16(18)13-6-8-14(9-7-13)23-24(19,20)11-15-25(21,22)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20).
What are the key properties of (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid?
(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid has a molecular weight of 386.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid is sourced from PubChem (CID 12968672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).