3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid

C22H19F3N4O4S — CID 19076748

IUPAC3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESNC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(F)c(F)c(F)c3)c2)c1
InChIInChI=1S/C22H19F3N4O4S/c23-18-8-13(9-19(24)21(18)25)17(11-20(30)31)12-3-1-5-15(7-12)29-34(32,33)16-6-2-4-14(10-16)28-22(26)27/h1-10,17,29H,11H2,(H,30,31)(H4,26,27,28)
InChIKeyCRNCAIDULSLYLY-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.42
Rot. Bonds8

About 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 19076748) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID19076748
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESNC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(F)c(F)c(F)c3)c2)c1
InChIInChI=1S/C22H19F3N4O4S/c23-18-8-13(9-19(24)21(18)25)17(11-20(30)31)12-3-1-5-15(7-12)29-34(32,33)16-6-2-4-14(10-16)28-22(26)27/h1-10,17,29H,11H2,(H,30,31)(H4,26,27,28)
InChIKeyCRNCAIDULSLYLY-UHFFFAOYSA-N
XLogP3.42
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid
CID 70188246
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 142005441
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 70189323
3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid
CID 70211248
3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
CID 70210638
3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 19076802
1-(diaminomethylidene)-2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]guanidine
CID 168603569
tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
CID 19076784
tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
CID 19076818
2-[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]guanidine
CID 68936157
N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 43167031

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid (CID 19076748) is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid is NC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(F)c(F)c(F)c3)c2)c1.
What is the InChIKey of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is CRNCAIDULSLYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c23-18-8-13(9-19(24)21(18)25)17(11-20(30)31)12-3-1-5-15(7-12)29-34(32,33)16-6-2-4-14(10-16)28-22(26)27/h1-10,17,29H,11H2,(H,30,31)(H4,26,27,28).
What are the key properties of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid?
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 492.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 19076748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).