2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C32H24F3N3O7S — CID 70005041

IUPAC2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C30H23N3O5S.C2HF3O2/c31-29(32)22-7-5-20(6-8-22)21-9-13-25(14-10-21)38-28-16-12-24(18-27(28)30(34)35)33-39(36,37)26-15-11-19-3-1-2-4-23(19)17-26;3-2(4,5)1(6)7/h1-18,33H,(H3,31,32)(H,34,35);(H,6,7)
InChIKeyMLXAYJIZXGUWTQ-UHFFFAOYSA-N
MW651.62 g/mol
LogP6.72
Rot. Bonds8

About 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70005041) has the molecular formula C32H24F3N3O7S and a molecular weight of 651.62 g/mol. Its IUPAC name is 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID70005041
Molecular FormulaC32H24F3N3O7S
Molecular Weight651.62 g/mol
Exact Mass651.13
IUPAC Name2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C30H23N3O5S.C2HF3O2/c31-29(32)22-7-5-20(6-8-22)21-9-13-25(14-10-21)38-28-16-12-24(18-27(28)30(34)35)33-39(36,37)26-15-11-19-3-1-2-4-23(19)17-26;3-2(4,5)1(6)7/h1-18,33H,(H3,31,32)(H,34,35);(H,6,7)
InChIKeyMLXAYJIZXGUWTQ-UHFFFAOYSA-N
XLogP6.72
TPSA179.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 70005041) is 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MLXAYJIZXGUWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5S.C2HF3O2/c31-29(32)22-7-5-20(6-8-22)21-9-13-25(14-10-21)38-28-16-12-24(18-27(28)30(34)35)33-39(36,37)26-15-11-19-3-1-2-4-23(19)17-26;3-2(4,5)1(6)7/h1-18,33H,(H3,31,32)(H,34,35);(H,6,7).
What are the key properties of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 651.62 g/mol, XLogP of 6.72, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70005041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).