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

C20H15N3O5S — CID 150461793

IUPAC2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
SMILESNc1ccccc1Sc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c21-14-6-2-4-8-17(14)29-18-10-9-12(11-16(18)23(27)28)19(24)22-15-7-3-1-5-13(15)20(25)26/h1-11H,21H2,(H,22,24)(H,25,26)
InChIKeyHPXWFHWSHIEZJC-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.28
Rot. Bonds6

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

2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid (PubChem CID 150461793) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
PubChem CID150461793
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid
SMILESNc1ccccc1Sc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c21-14-6-2-4-8-17(14)29-18-10-9-12(11-16(18)23(27)28)19(24)22-15-7-3-1-5-13(15)20(25)26/h1-11H,21H2,(H,22,24)(H,25,26)
InChIKeyHPXWFHWSHIEZJC-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 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid (CID 150461793) is 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid is Nc1ccccc1Sc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
The InChIKey is HPXWFHWSHIEZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c21-14-6-2-4-8-17(14)29-18-10-9-12(11-16(18)23(27)28)19(24)22-15-7-3-1-5-13(15)20(25)26/h1-11H,21H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid?
2-[[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 2-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoic acid is sourced from PubChem (CID 150461793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).