3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid

C23H24N4O4S — CID 67616662

IUPAC3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid
SMILESCNc1c(C(CC(=O)O)c2ccccc2)cccc1S(=O)(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C23H24N4O4S/c1-26-22-18(19(14-21(28)29)15-6-3-2-4-7-15)8-5-9-20(22)32(30,31)17-12-10-16(11-13-17)27-23(24)25/h2-13,19,26H,14H2,1H3,(H,28,29)(H4,24,25,27)
InChIKeyJICWBCVLCNEINQ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.07
Rot. Bonds8

About 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid

3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid (PubChem CID 67616662) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid
PubChem CID67616662
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid
SMILESCNc1c(C(CC(=O)O)c2ccccc2)cccc1S(=O)(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C23H24N4O4S/c1-26-22-18(19(14-21(28)29)15-6-3-2-4-7-15)8-5-9-20(22)32(30,31)17-12-10-16(11-13-17)27-23(24)25/h2-13,19,26H,14H2,1H3,(H,28,29)(H4,24,25,27)
InChIKeyJICWBCVLCNEINQ-UHFFFAOYSA-N
XLogP3.07
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
CID 70210638
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 19076748
sodium 2-(1-amino-2-carboxyethyl)benzenesulfonate
CID 170871514
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
CID 22608610
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
3-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805164
3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
CID 70072609

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid (CID 67616662) is 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid is CNc1c(C(CC(=O)O)c2ccccc2)cccc1S(=O)(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid?
The InChIKey is JICWBCVLCNEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-26-22-18(19(14-21(28)29)15-6-3-2-4-7-15)8-5-9-20(22)32(30,31)17-12-10-16(11-13-17)27-23(24)25/h2-13,19,26H,14H2,1H3,(H,28,29)(H4,24,25,27).
What are the key properties of 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid?
3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid has a molecular weight of 452.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(diaminomethylideneamino)phenyl]sulfonyl-2-(methylamino)phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 67616662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).