3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid

C23H21Cl2N5O5S — CID 139834013

IUPAC3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C23H21Cl2N5O5S/c24-16-7-15(8-17(25)10-16)21(12-22(31)32)30-36(34,35)20-6-2-5-19(11-20)29-23(33)14-3-1-4-18(9-14)27-13-28-26/h1-11,13,21,30H,12,26H2,(H,27,28)(H,29,33)(H,31,32)
InChIKeyPWDJCPTVTUGIAU-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.86
Rot. Bonds10

About 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 139834013) has the molecular formula C23H21Cl2N5O5S and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
PubChem CID139834013
Molecular FormulaC23H21Cl2N5O5S
Molecular Weight550.42 g/mol
Exact Mass549.06
IUPAC Name3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C23H21Cl2N5O5S/c24-16-7-15(8-17(25)10-16)21(12-22(31)32)30-36(34,35)20-6-2-5-19(11-20)29-23(33)14-3-1-4-18(9-14)27-13-28-26/h1-11,13,21,30H,12,26H2,(H,27,28)(H,29,33)(H,31,32)
InChIKeyPWDJCPTVTUGIAU-UHFFFAOYSA-N
XLogP3.86
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid (CID 139834013) is 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid is NN/C=N/c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)c2)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is PWDJCPTVTUGIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O5S/c24-16-7-15(8-17(25)10-16)21(12-22(31)32)30-36(34,35)20-6-2-5-19(11-20)29-23(33)14-3-1-4-18(9-14)27-13-28-26/h1-11,13,21,30H,12,26H2,(H,27,28)(H,29,33)(H,31,32).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 550.42 g/mol, XLogP of 3.86, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[3-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 139834013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).