4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid

C17H14ClFN2O6S — CID 23991671

IUPAC4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC(CSCc2c(F)cccc2Cl)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClFN2O6S/c18-11-2-1-3-12(19)10(11)7-28-8-14(17(24)25)20-13-5-4-9(16(22)23)6-15(13)21(26)27/h1-6,14,20H,7-8H2,(H,22,23)(H,24,25)
InChIKeyFSZXJGWFHOBDOF-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.88
Rot. Bonds9

About 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid

4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid (PubChem CID 23991671) has the molecular formula C17H14ClFN2O6S and a molecular weight of 428.83 g/mol. Its IUPAC name is 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid
PubChem CID23991671
Molecular FormulaC17H14ClFN2O6S
Molecular Weight428.83 g/mol
Exact Mass428.02
IUPAC Name4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC(CSCc2c(F)cccc2Cl)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClFN2O6S/c18-11-2-1-3-12(19)10(11)7-28-8-14(17(24)25)20-13-5-4-9(16(22)23)6-15(13)21(26)27/h1-6,14,20H,7-8H2,(H,22,23)(H,24,25)
InChIKeyFSZXJGWFHOBDOF-UHFFFAOYSA-N
XLogP3.88
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid (CID 23991671) is 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid is O=C(O)c1ccc(NC(CSCc2c(F)cccc2Cl)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid?
The InChIKey is FSZXJGWFHOBDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O6S/c18-11-2-1-3-12(19)10(11)7-28-8-14(17(24)25)20-13-5-4-9(16(22)23)6-15(13)21(26)27/h1-6,14,20H,7-8H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid?
4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid has a molecular weight of 428.83 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid is sourced from PubChem (CID 23991671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).