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

C17H14Cl3N2O6PS — CID 87469905

IUPAC[[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
SMILESO=C(CCl)n1ccc2cc(N(CP(=O)(O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C17H14Cl3N2O6PS/c18-9-17(23)21-4-3-11-5-14(1-2-16(11)21)22(10-29(24,25)26)30(27,28)15-7-12(19)6-13(20)8-15/h1-8H,9-10H2,(H2,24,25,26)
InChIKeyPASMOOQXERQGBY-UHFFFAOYSA-N
MW511.71 g/mol
LogP4.16
Rot. Bonds6

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

[[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid (PubChem CID 87469905) has the molecular formula C17H14Cl3N2O6PS and a molecular weight of 511.71 g/mol. Its IUPAC name is [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
PubChem CID87469905
Molecular FormulaC17H14Cl3N2O6PS
Molecular Weight511.71 g/mol
Exact Mass509.94
IUPAC Name[[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
SMILESO=C(CCl)n1ccc2cc(N(CP(=O)(O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C17H14Cl3N2O6PS/c18-9-17(23)21-4-3-11-5-14(1-2-16(11)21)22(10-29(24,25)26)30(27,28)15-7-12(19)6-13(20)8-15/h1-8H,9-10H2,(H2,24,25,26)
InChIKeyPASMOOQXERQGBY-UHFFFAOYSA-N
XLogP4.16
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[1-(5-carbamoylpyrazin-2-yl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
CID 59446477
[[1-(5-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid
CID 59446468
[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid
CID 59446491
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid
CID 59446558
2-[[1-(3-amino-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59276864
2-[[1-(2-cyanophenyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 59277065
2-[(3,5-dichlorophenyl)sulfonyl-(1-naphthalen-2-ylindol-5-yl)amino]acetic acid
CID 59277445
2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetic acid
CID 59277451
2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid
CID 59276754
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-oxo-1H-pyridazin-3-yl)indol-5-yl]amino]acetic acid
CID 59276848
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(methylamino)pyridazin-3-yl]indol-5-yl]amino]acetic acid
CID 59277305

Frequently Asked Questions

What is the IUPAC name of [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The IUPAC name of [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid (CID 87469905) is [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid.
What is the SMILES notation for [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The canonical SMILES for [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid is O=C(CCl)n1ccc2cc(N(CP(=O)(O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
The InChIKey is PASMOOQXERQGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N2O6PS/c18-9-17(23)21-4-3-11-5-14(1-2-16(11)21)22(10-29(24,25)26)30(27,28)15-7-12(19)6-13(20)8-15/h1-8H,9-10H2,(H2,24,25,26).
What are the key properties of [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid?
[[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid has a molecular weight of 511.71 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-chloroacetyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]methylphosphonic acid is sourced from PubChem (CID 87469905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).