2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid

C25H21N3O6S — CID 70005967

IUPAC2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILES[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)O)ccc2c1
InChIInChI=1S/C25H21N3O6S/c1-33-19-7-9-21(10-8-19)35(31,32)28-18-5-11-23(22(14-18)25(29)30)34-20-6-4-15-12-17(24(26)27)3-2-16(15)13-20/h2-14,28H,1H3,(H3,26,27)(H,29,30)
InChIKeyFKLDIWOARLEKIT-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.42
Rot. Bonds8

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

2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 70005967) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID70005967
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILES[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)O)ccc2c1
InChIInChI=1S/C25H21N3O6S/c1-33-19-7-9-21(10-8-19)35(31,32)28-18-5-11-23(22(14-18)25(29)30)34-20-6-4-15-12-17(24(26)27)3-2-16(15)13-20/h2-14,28H,1H3,(H3,26,27)(H,29,30)
InChIKeyFKLDIWOARLEKIT-UHFFFAOYSA-N
XLogP4.42
TPSA151.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.42
H-Bond Donors ≤ 54
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-(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-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70007002
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152
2-[4-(4-carbamimidoylphenyl)phenoxy]-5-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 70006278
3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid
CID 159101927
4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide
CID 22380947
6-methoxynaphthalene-2-carboximidamide
CID 3274917
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
3-[(3-methoxyphenyl)sulfamoyl]benzenecarboximidamide
CID 71454986

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 70005967) is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid is [H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)O)ccc2c1.
What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is FKLDIWOARLEKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-33-19-7-9-21(10-8-19)35(31,32)28-18-5-11-23(22(14-18)25(29)30)34-20-6-4-15-12-17(24(26)27)3-2-16(15)13-20/h2-14,28H,1H3,(H3,26,27)(H,29,30).
What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 491.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 70005967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).