3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

C23H22N4O5S — CID 22268440

IUPAC3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESNC(N)=Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(CC(=O)O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N4O5S/c24-23(25)27-18-8-6-16(7-9-18)22(30)26-17-10-12-19(13-11-17)33(31,32)20(14-21(28)29)15-4-2-1-3-5-15/h1-13,20H,14H2,(H,26,30)(H,28,29)(H4,24,25,27)
InChIKeySJLXKLCRYKCCCO-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.83
Rot. Bonds8

About 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 22268440) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
PubChem CID22268440
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESNC(N)=Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(CC(=O)O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22N4O5S/c24-23(25)27-18-8-6-16(7-9-18)22(30)26-17-10-12-19(13-11-17)33(31,32)20(14-21(28)29)15-4-2-1-3-5-15/h1-13,20H,14H2,(H,26,30)(H,28,29)(H4,24,25,27)
InChIKeySJLXKLCRYKCCCO-UHFFFAOYSA-N
XLogP2.83
TPSA164.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.83
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-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268677
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid
CID 70188246
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate
CID 175512286
N-phenyl-4-propan-2-ylsulfonylbenzamide
CID 41148668
3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351191
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (CID 22268440) is 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is NC(N)=Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)C(CC(=O)O)c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is SJLXKLCRYKCCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c24-23(25)27-18-8-6-16(7-9-18)22(30)26-17-10-12-19(13-11-17)33(31,32)20(14-21(28)29)15-4-2-1-3-5-15/h1-13,20H,14H2,(H,26,30)(H,28,29)(H4,24,25,27).
What are the key properties of 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid has a molecular weight of 466.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 22268440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).