2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid

C22H21F2N5O9S — CID 134139049

IUPAC2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(=O)NC(CC(=O)O)C(=O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C22H21F2N5O9S/c1-10(19(32)28-21(25)26)6-11-7-14(23)18(15(24)8-11)38-12-2-4-13(5-3-12)39(36,37)29-22(35)27-16(20(33)34)9-17(30)31/h2-8,16H,9H2,1H3,(H,30,31)(H,33,34)(H2,27,29,35)(H4,25,26,28,32)/b10-6+
InChIKeyNGWLMMVAGBCVGQ-UXBLZVDNSA-N
MW569.50 g/mol
LogP0.88
Rot. Bonds10

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

2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid (PubChem CID 134139049) has the molecular formula C22H21F2N5O9S and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid
PubChem CID134139049
Molecular FormulaC22H21F2N5O9S
Molecular Weight569.50 g/mol
Exact Mass569.10
IUPAC Name2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid
SMILESC/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(=O)NC(CC(=O)O)C(=O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C22H21F2N5O9S/c1-10(19(32)28-21(25)26)6-11-7-14(23)18(15(24)8-11)38-12-2-4-13(5-3-12)39(36,37)29-22(35)27-16(20(33)34)9-17(30)31/h2-8,16H,9H2,1H3,(H,30,31)(H,33,34)(H2,27,29,35)(H4,25,26,28,32)/b10-6+
InChIKeyNGWLMMVAGBCVGQ-UXBLZVDNSA-N
XLogP0.88
TPSA240.57 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 50.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid?
The IUPAC name of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid (CID 134139049) is 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid?
The canonical SMILES for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid is C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NC(=O)NC(CC(=O)O)C(=O)O)cc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid?
The InChIKey is NGWLMMVAGBCVGQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H21F2N5O9S/c1-10(19(32)28-21(25)26)6-11-7-14(23)18(15(24)8-11)38-12-2-4-13(5-3-12)39(36,37)29-22(35)27-16(20(33)34)9-17(30)31/h2-8,16H,9H2,1H3,(H,30,31)(H,33,34)(H2,27,29,35)(H4,25,26,28,32)/b10-6+.
What are the key properties of 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid?
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid has a molecular weight of 569.50 g/mol, XLogP of 0.88, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 134139049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).