3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid

C23H21Cl2N5O5S — CID 20666964

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIInChI=1S/C23H21Cl2N5O5S/c24-15-10-16(25)12-19(11-15)36(34,35)30-20(22(32)33)8-13-4-6-17(7-5-13)28-21(31)14-2-1-3-18(9-14)29-23(26)27/h1-7,9-12,20,30H,8H2,(H,28,31)(H,32,33)(H4,26,27,29)
InChIKeyGBPJPKARXPCBQC-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.12
Rot. Bonds9

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 20666964) has the molecular formula C23H21Cl2N5O5S and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
PubChem CID20666964
Molecular FormulaC23H21Cl2N5O5S
Molecular Weight550.42 g/mol
Exact Mass549.06
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIInChI=1S/C23H21Cl2N5O5S/c24-15-10-16(25)12-19(11-15)36(34,35)30-20(22(32)33)8-13-4-6-17(7-5-13)28-21(31)14-2-1-3-18(9-14)29-23(26)27/h1-7,9-12,20,30H,8H2,(H,28,31)(H,32,33)(H4,26,27,29)
InChIKeyGBPJPKARXPCBQC-UHFFFAOYSA-N
XLogP3.12
TPSA176.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.12
H-Bond Donors ≤ 55
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-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 57472155
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 69208285
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid (CID 20666964) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid is NC(N)=Nc1cccc(C(=O)Nc2ccc(CC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is GBPJPKARXPCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O5S/c24-15-10-16(25)12-19(11-15)36(34,35)30-20(22(32)33)8-13-4-6-17(7-5-13)28-21(31)14-2-1-3-18(9-14)29-23(26)27/h1-7,9-12,20,30H,8H2,(H,28,31)(H,32,33)(H4,26,27,29).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 550.42 g/mol, XLogP of 3.12, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20666964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).