2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

C25H26N2O6S — CID 20602078

IUPAC2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)S(=O)(=O)c1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cc1
InChIInChI=1S/C25H26N2O6S/c1-3-19(4-2)34(31,32)20-12-10-18(11-13-20)33-24-14-9-17(16-26-24)15-23(28)27-22-8-6-5-7-21(22)25(29)30/h5-14,16,19H,3-4,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyFXYPDMKQRNIWCP-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.72
Rot. Bonds10

About 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602078) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602078
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)S(=O)(=O)c1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cc1
InChIInChI=1S/C25H26N2O6S/c1-3-19(4-2)34(31,32)20-12-10-18(11-13-20)33-24-14-9-17(16-26-24)15-23(28)27-22-8-6-5-7-21(22)25(29)30/h5-14,16,19H,3-4,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyFXYPDMKQRNIWCP-UHFFFAOYSA-N
XLogP4.72
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
2-[[2-[6-(4-pentan-3-yloxy-2-propan-2-ylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602070
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[[2-[6-(2-chloro-4-pentan-3-yloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602020
2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602060
2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 59111581
2-[[2-[6-(6-pent-2-enoylnaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 91018342
methyl 2-[[2-[6-[4-(2-phenylethoxy)phenoxy]-3-pyridinyl]acetyl]amino]benzoate
CID 20602818
methyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602820
2-[[2-[6-[4-(3-hydroxycyclohexyl)oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602156
2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602265

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602078) is 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is CCC(CC)S(=O)(=O)c1ccc(Oc2ccc(CC(=O)Nc3ccccc3C(=O)O)cn2)cc1.
What is the InChIKey of 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is FXYPDMKQRNIWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-3-19(4-2)34(31,32)20-12-10-18(11-13-20)33-24-14-9-17(16-26-24)15-23(28)27-22-8-6-5-7-21(22)25(29)30/h5-14,16,19H,3-4,15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 482.56 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-pentan-3-ylsulfonylphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).