ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid

C27H38NO4PS — CID 11420712

IUPACethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid
SMILESCCP(=O)(O)CCCCCCC1C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C27H38NO4PS/c1-2-33(29,30)19-9-4-3-8-12-26-23-13-14-24(20-23)27(26)28-34(31,32)25-17-15-22(16-18-25)21-10-6-5-7-11-21/h5-7,10-11,15-18,23-24,26-28H,2-4,8-9,12-14,19-20H2,1H3,(H,29,30)/t23-,24+,26?,27?/m0/s1
InChIKeyUPCNRNZVYDCNHE-YIPSDJECSA-N
MW503.65 g/mol
LogP6.29
Rot. Bonds12

About ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid

ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid (PubChem CID 11420712) has the molecular formula C27H38NO4PS and a molecular weight of 503.65 g/mol. Its IUPAC name is ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid.

Molecular Properties

Compound Nameethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid
PubChem CID11420712
Molecular FormulaC27H38NO4PS
Molecular Weight503.65 g/mol
Exact Mass503.23
IUPAC Nameethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid
SMILESCCP(=O)(O)CCCCCCC1C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C27H38NO4PS/c1-2-33(29,30)19-9-4-3-8-12-26-23-13-14-24(20-23)27(26)28-34(31,32)25-17-15-22(16-18-25)21-10-6-5-7-11-21/h5-7,10-11,15-18,23-24,26-28H,2-4,8-9,12-14,19-20H2,1H3,(H,29,30)/t23-,24+,26?,27?/m0/s1
InChIKeyUPCNRNZVYDCNHE-YIPSDJECSA-N
XLogP6.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid?
The IUPAC name of ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid (CID 11420712) is ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid.
What is the SMILES notation for ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid?
The canonical SMILES for ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid is CCP(=O)(O)CCCCCCC1C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2.
What is the InChIKey of ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid?
The InChIKey is UPCNRNZVYDCNHE-YIPSDJECSA-N. The full InChI is InChI=1S/C27H38NO4PS/c1-2-33(29,30)19-9-4-3-8-12-26-23-13-14-24(20-23)27(26)28-34(31,32)25-17-15-22(16-18-25)21-10-6-5-7-11-21/h5-7,10-11,15-18,23-24,26-28H,2-4,8-9,12-14,19-20H2,1H3,(H,29,30)/t23-,24+,26?,27?/m0/s1.
What are the key properties of ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid?
ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid has a molecular weight of 503.65 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[(1S,4R)-3-[(4-phenylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hexyl]phosphinic acid is sourced from PubChem (CID 11420712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).