2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid

C23H25N3O5S — CID 53001970

IUPAC2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cnc(N(CC)Cc3ccccc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-26(16-17-8-6-5-7-9-17)22-21(23(27)28)14-18(15-24-22)25-32(29,30)20-12-10-19(11-13-20)31-4-2/h5-15,25H,3-4,16H2,1-2H3,(H,27,28)
InChIKeyVKLRDFVTLJXIHW-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.01
Rot. Bonds10

About 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53001970) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53001970
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cnc(N(CC)Cc3ccccc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-26(16-17-8-6-5-7-9-17)22-21(23(27)28)14-18(15-24-22)25-32(29,30)20-12-10-19(11-13-20)31-4-2/h5-15,25H,3-4,16H2,1-2H3,(H,27,28)
InChIKeyVKLRDFVTLJXIHW-UHFFFAOYSA-N
XLogP4.01
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[butyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024735
2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054311
2-[benzyl(ethyl)amino]-5-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024510
2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054660
5-acetamido-2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
CID 53093967
2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024608
2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054670
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055092
2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054565
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid
CID 53056657
2-[benzyl(butyl)amino]-5-[(3-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054681

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53001970) is 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid is CCOc1ccc(S(=O)(=O)Nc2cnc(N(CC)Cc3ccccc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is VKLRDFVTLJXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-26(16-17-8-6-5-7-9-17)22-21(23(27)28)14-18(15-24-22)25-32(29,30)20-12-10-19(11-13-20)31-4-2/h5-15,25H,3-4,16H2,1-2H3,(H,27,28).
What are the key properties of 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53001970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).