[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid

C20H16Cl2N5O6PS — CID 59446477

IUPAC[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
SMILESNC(=O)c1cnc(-n2ccc3cc(N(CP(=O)(O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C20H16Cl2N5O6PS/c21-13-6-14(22)8-16(7-13)35(32,33)27(11-34(29,30)31)15-1-2-18-12(5-15)3-4-26(18)19-10-24-17(9-25-19)20(23)28/h1-10H,11H2,(H2,23,28)(H2,29,30,31)
InChIKeyDXIUWMYUSQUIMH-UHFFFAOYSA-N
MW556.32 g/mol
LogP3.16
Rot. Bonds7

About [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid

[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid (PubChem CID 59446477) has the molecular formula C20H16Cl2N5O6PS and a molecular weight of 556.32 g/mol. Its IUPAC name is [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
PubChem CID59446477
Molecular FormulaC20H16Cl2N5O6PS
Molecular Weight556.32 g/mol
Exact Mass554.99
IUPAC Name[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
SMILESNC(=O)c1cnc(-n2ccc3cc(N(CP(=O)(O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C20H16Cl2N5O6PS/c21-13-6-14(22)8-16(7-13)35(32,33)27(11-34(29,30)31)15-1-2-18-12(5-15)3-4-26(18)19-10-24-17(9-25-19)20(23)28/h1-10H,11H2,(H2,23,28)(H2,29,30,31)
InChIKeyDXIUWMYUSQUIMH-UHFFFAOYSA-N
XLogP3.16
TPSA168.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.32
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The IUPAC name of [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid (CID 59446477) is [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid.
What is the SMILES notation for [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The canonical SMILES for [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid is NC(=O)c1cnc(-n2ccc3cc(N(CP(=O)(O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1.
What is the InChIKey of [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The InChIKey is DXIUWMYUSQUIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N5O6PS/c21-13-6-14(22)8-16(7-13)35(32,33)27(11-34(29,30)31)15-1-2-18-12(5-15)3-4-26(18)19-10-24-17(9-25-19)20(23)28/h1-10H,11H2,(H2,23,28)(H2,29,30,31).
What are the key properties of [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid has a molecular weight of 556.32 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid is sourced from PubChem (CID 59446477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).