[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid

C20H14Cl2F3N4O5PS — CID 59446502

IUPAC[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H14Cl2F3N4O5PS/c21-13-6-14(22)8-16(7-13)36(33,34)29(11-35(30,31)32)15-1-2-17-12(5-15)3-4-28(17)19-9-18(20(23,24)25)26-10-27-19/h1-10H,11H2,(H2,30,31,32)
InChIKeyRRBYYQWABDIIII-UHFFFAOYSA-N
MW581.30 g/mol
LogP5.08
Rot. Bonds6

About [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid

[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid (PubChem CID 59446502) has the molecular formula C20H14Cl2F3N4O5PS and a molecular weight of 581.30 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid
PubChem CID59446502
Molecular FormulaC20H14Cl2F3N4O5PS
Molecular Weight581.30 g/mol
Exact Mass579.98
IUPAC Name[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H14Cl2F3N4O5PS/c21-13-6-14(22)8-16(7-13)36(33,34)29(11-35(30,31)32)15-1-2-17-12(5-15)3-4-28(17)19-9-18(20(23,24)25)26-10-27-19/h1-10H,11H2,(H2,30,31,32)
InChIKeyRRBYYQWABDIIII-UHFFFAOYSA-N
XLogP5.08
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.30
LogP ≤ 55.08
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-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
The IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid (CID 59446502) is [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid.
What is the SMILES notation for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
The canonical SMILES for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid is O=P(O)(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
The InChIKey is RRBYYQWABDIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N4O5PS/c21-13-6-14(22)8-16(7-13)36(33,34)29(11-35(30,31)32)15-1-2-17-12(5-15)3-4-28(17)19-9-18(20(23,24)25)26-10-27-19/h1-10H,11H2,(H2,30,31,32).
What are the key properties of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid has a molecular weight of 581.30 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid is sourced from PubChem (CID 59446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).