3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C28H22F3N3O7S — CID 70005910

IUPAC3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3)cc2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H21N3O5S.C2HF3O2/c27-25(28)17-9-12-21(13-10-17)34-24-14-11-20(29-35(32,33)22-7-2-1-3-8-22)16-23(24)18-5-4-6-19(15-18)26(30)31;3-2(4,5)1(6)7/h1-16,29H,(H3,27,28)(H,30,31);(H,6,7)
InChIKeySFSGUJVDLSXXKA-UHFFFAOYSA-N
MW601.56 g/mol
LogP5.56
Rot. Bonds8

About 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70005910) has the molecular formula C28H22F3N3O7S and a molecular weight of 601.56 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID70005910
Molecular FormulaC28H22F3N3O7S
Molecular Weight601.56 g/mol
Exact Mass601.11
IUPAC Name3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3)cc2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H21N3O5S.C2HF3O2/c27-25(28)17-9-12-21(13-10-17)34-24-14-11-20(29-35(32,33)22-7-2-1-3-8-22)16-23(24)18-5-4-6-19(15-18)26(30)31;3-2(4,5)1(6)7/h1-16,29H,(H3,27,28)(H,30,31);(H,6,7)
InChIKeySFSGUJVDLSXXKA-UHFFFAOYSA-N
XLogP5.56
TPSA179.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.56
LogP ≤ 55.56
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 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 70005910) is 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3)cc2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SFSGUJVDLSXXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S.C2HF3O2/c27-25(28)17-9-12-21(13-10-17)34-24-14-11-20(29-35(32,33)22-7-2-1-3-8-22)16-23(24)18-5-4-6-19(15-18)26(30)31;3-2(4,5)1(6)7/h1-16,29H,(H3,27,28)(H,30,31);(H,6,7).
What are the key properties of 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 601.56 g/mol, XLogP of 5.56, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonamido)-2-(4-carbamimidoylphenoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70005910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).