3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid

C20H15N3O5S — CID 152579728

IUPAC3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
SMILESNc1ccccc1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c21-15-6-1-2-7-17(15)29-18-9-8-12(11-16(18)23(27)28)19(24)22-14-5-3-4-13(10-14)20(25)26/h1-11H,21H2,(H,22,24)(H,25,26)
InChIKeyYTFLDXFKKYCZOR-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.28
Rot. Bonds6

About 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid

3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid (PubChem CID 152579728) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
PubChem CID152579728
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
SMILESNc1ccccc1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c21-15-6-1-2-7-17(15)29-18-9-8-12(11-16(18)23(27)28)19(24)22-14-5-3-4-13(10-14)20(25)26/h1-11H,21H2,(H,22,24)(H,25,26)
InChIKeyYTFLDXFKKYCZOR-UHFFFAOYSA-N
XLogP4.28
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid (CID 152579728) is 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid is Nc1ccccc1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
The InChIKey is YTFLDXFKKYCZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c21-15-6-1-2-7-17(15)29-18-9-8-12(11-16(18)23(27)28)19(24)22-14-5-3-4-13(10-14)20(25)26/h1-11H,21H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid has a molecular weight of 409.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid is sourced from PubChem (CID 152579728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).