3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid

C20H22F2N4O7S2 — CID 89051616

IUPAC3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCCS(=O)(=O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C20H22F2N4O7S2/c1-12(19(27)26-20(23)24)9-13-10-16(21)18(17(22)11-13)33-14-3-5-15(6-4-14)35(31,32)25-7-2-8-34(28,29)30/h3-6,9-11,25H,2,7-8H2,1H3,(H,28,29,30)(H4,23,24,26,27)/b12-9+
InChIKeyJQYGKXMOBSFUFW-FMIVXFBMSA-N
MW532.55 g/mol
LogP1.52
Rot. Bonds10

About 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid

3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid (PubChem CID 89051616) has the molecular formula C20H22F2N4O7S2 and a molecular weight of 532.55 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid
PubChem CID89051616
Molecular FormulaC20H22F2N4O7S2
Molecular Weight532.55 g/mol
Exact Mass532.09
IUPAC Name3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCCS(=O)(=O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C20H22F2N4O7S2/c1-12(19(27)26-20(23)24)9-13-10-16(21)18(17(22)11-13)33-14-3-5-15(6-4-14)35(31,32)25-7-2-8-34(28,29)30/h3-6,9-11,25H,2,7-8H2,1H3,(H,28,29,30)(H4,23,24,26,27)/b12-9+
InChIKeyJQYGKXMOBSFUFW-FMIVXFBMSA-N
XLogP1.52
TPSA191.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid (CID 89051616) is 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCCS(=O)(=O)O)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid?
The InChIKey is JQYGKXMOBSFUFW-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22F2N4O7S2/c1-12(19(27)26-20(23)24)9-13-10-16(21)18(17(22)11-13)33-14-3-5-15(6-4-14)35(31,32)25-7-2-8-34(28,29)30/h3-6,9-11,25H,2,7-8H2,1H3,(H,28,29,30)(H4,23,24,26,27)/b12-9+.
What are the key properties of 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid?
3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid has a molecular weight of 532.55 g/mol, XLogP of 1.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 89051616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).