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

C23H20F3N3O7S — CID 70006278

IUPAC2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccc(Oc3ccc(NS(C)(=O)=O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C21H19N3O5S.C2HF3O2/c1-30(27,28)24-16-8-11-19(18(12-16)21(25)26)29-17-9-6-14(7-10-17)13-2-4-15(5-3-13)20(22)23;3-2(4,5)1(6)7/h2-12,24H,1H3,(H3,22,23)(H,25,26);(H,6,7)
InChIKeySRJVAHCHQINUQW-UHFFFAOYSA-N
MW539.49 g/mol
LogP4.13
Rot. Bonds7

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

2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70006278) has the molecular formula C23H20F3N3O7S and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID70006278
Molecular FormulaC23H20F3N3O7S
Molecular Weight539.49 g/mol
Exact Mass539.10
IUPAC Name2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccc(Oc3ccc(NS(C)(=O)=O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C21H19N3O5S.C2HF3O2/c1-30(27,28)24-16-8-11-19(18(12-16)21(25)26)29-17-9-6-14(7-10-17)13-2-4-15(5-3-13)20(22)23;3-2(4,5)1(6)7/h2-12,24H,1H3,(H3,22,23)(H,25,26);(H,6,7)
InChIKeySRJVAHCHQINUQW-UHFFFAOYSA-N
XLogP4.13
TPSA179.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.13
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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Related Compounds

2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70005966
2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 22380942
2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70007002
2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70005967
2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70006024
2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 70007030
2-[tert-butyl(dimethyl)silyl]oxy-5-(methanesulfonamido)benzoic acid
CID 167723901
3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 82787062
5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
CID 143092789
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid
CID 159101927

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid (CID 70006278) is 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(-c2ccc(Oc3ccc(NS(C)(=O)=O)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SRJVAHCHQINUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S.C2HF3O2/c1-30(27,28)24-16-8-11-19(18(12-16)21(25)26)29-17-9-6-14(7-10-17)13-2-4-15(5-3-13)20(22)23;3-2(4,5)1(6)7/h2-12,24H,1H3,(H3,22,23)(H,25,26);(H,6,7).
What are the key properties of 2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 539.49 g/mol, XLogP of 4.13, 7 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-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70006278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).