3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid

C30H22FN3O5S — CID 70005873

IUPAC3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3-c3cccc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C30H22FN3O5S/c31-23-7-11-26(12-8-23)40(37,38)34-24-9-13-28(27(17-24)20-2-1-3-22(15-20)30(35)36)39-25-10-6-18-14-21(29(32)33)5-4-19(18)16-25/h1-17,34H,(H3,32,33)(H,35,36)
InChIKeyASCOEJCZOZULTH-UHFFFAOYSA-N
MW555.59 g/mol
LogP6.22
Rot. Bonds8

About 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid

3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid (PubChem CID 70005873) has the molecular formula C30H22FN3O5S and a molecular weight of 555.59 g/mol. Its IUPAC name is 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid
PubChem CID70005873
Molecular FormulaC30H22FN3O5S
Molecular Weight555.59 g/mol
Exact Mass555.13
IUPAC Name3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3-c3cccc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C30H22FN3O5S/c31-23-7-11-26(12-8-23)40(37,38)34-24-9-13-28(27(17-24)20-2-1-3-22(15-20)30(35)36)39-25-10-6-18-14-21(29(32)33)5-4-19(18)16-25/h1-17,34H,(H3,32,33)(H,35,36)
InChIKeyASCOEJCZOZULTH-UHFFFAOYSA-N
XLogP6.22
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 56.22
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid?
The IUPAC name of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid (CID 70005873) is 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid?
The canonical SMILES for 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid is [H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3-c3cccc(C(=O)O)c3)ccc2c1.
What is the InChIKey of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid?
The InChIKey is ASCOEJCZOZULTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O5S/c31-23-7-11-26(12-8-23)40(37,38)34-24-9-13-28(27(17-24)20-2-1-3-22(15-20)30(35)36)39-25-10-6-18-14-21(29(32)33)5-4-19(18)16-25/h1-17,34H,(H3,32,33)(H,35,36).
What are the key properties of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid?
3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid has a molecular weight of 555.59 g/mol, XLogP of 6.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid is sourced from PubChem (CID 70005873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).