[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid

C20H23Cl2N4O6PS — CID 59446558

IUPAC[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid
SMILESCCN(CC)C(=O)c1nn(C)c2cc(N(CP(=O)(O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C20H23Cl2N4O6PS/c1-4-25(5-2)20(27)19-17-7-6-15(11-18(17)24(3)23-19)26(12-33(28,29)30)34(31,32)16-9-13(21)8-14(22)10-16/h6-11H,4-5,12H2,1-3H3,(H2,28,29,30)
InChIKeyAYSUTEHSGLOVAQ-UHFFFAOYSA-N
MW549.37 g/mol
LogP3.69
Rot. Bonds8

About [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid

[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid (PubChem CID 59446558) has the molecular formula C20H23Cl2N4O6PS and a molecular weight of 549.37 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid
PubChem CID59446558
Molecular FormulaC20H23Cl2N4O6PS
Molecular Weight549.37 g/mol
Exact Mass548.05
IUPAC Name[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid
SMILESCCN(CC)C(=O)c1nn(C)c2cc(N(CP(=O)(O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12
InChIInChI=1S/C20H23Cl2N4O6PS/c1-4-25(5-2)20(27)19-17-7-6-15(11-18(17)24(3)23-19)26(12-33(28,29)30)34(31,32)16-9-13(21)8-14(22)10-16/h6-11H,4-5,12H2,1-3H3,(H2,28,29,30)
InChIKeyAYSUTEHSGLOVAQ-UHFFFAOYSA-N
XLogP3.69
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid?
The IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid (CID 59446558) is [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid.
What is the SMILES notation for [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid?
The canonical SMILES for [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid is CCN(CC)C(=O)c1nn(C)c2cc(N(CP(=O)(O)O)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12.
What is the InChIKey of [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid?
The InChIKey is AYSUTEHSGLOVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N4O6PS/c1-4-25(5-2)20(27)19-17-7-6-15(11-18(17)24(3)23-19)26(12-33(28,29)30)34(31,32)16-9-13(21)8-14(22)10-16/h6-11H,4-5,12H2,1-3H3,(H2,28,29,30).
What are the key properties of [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid?
[(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid has a molecular weight of 549.37 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichlorophenyl)sulfonyl-[3-(diethylcarbamoyl)-1-methylindazol-6-yl]amino]methylphosphonic acid is sourced from PubChem (CID 59446558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).