3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid

C28H37NO7S — CID 18363162

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid
SMILESCCN(C(=O)C(C)CCC(CC(=O)O)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1)c1ccccc1
InChIInChI=1S/C28H37NO7S/c1-4-29(21-10-6-5-7-11-21)28(32)20(2)14-15-24(19-27(30)31)37(33,34)23-16-17-25(35-3)26(18-23)36-22-12-8-9-13-22/h5-7,10-11,16-18,20,22,24H,4,8-9,12-15,19H2,1-3H3,(H,30,31)
InChIKeyAYXQEAOEQAXQAO-UHFFFAOYSA-N
MW531.67 g/mol
LogP5.10
Rot. Bonds13

About 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid

3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid (PubChem CID 18363162) has the molecular formula C28H37NO7S and a molecular weight of 531.67 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid
PubChem CID18363162
Molecular FormulaC28H37NO7S
Molecular Weight531.67 g/mol
Exact Mass531.23
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid
SMILESCCN(C(=O)C(C)CCC(CC(=O)O)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1)c1ccccc1
InChIInChI=1S/C28H37NO7S/c1-4-29(21-10-6-5-7-11-21)28(32)20(2)14-15-24(19-27(30)31)37(33,34)23-16-17-25(35-3)26(18-23)36-22-12-8-9-13-22/h5-7,10-11,16-18,20,22,24H,4,8-9,12-15,19H2,1-3H3,(H,30,31)
InChIKeyAYXQEAOEQAXQAO-UHFFFAOYSA-N
XLogP5.10
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid (CID 18363162) is 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid is CCN(C(=O)C(C)CCC(CC(=O)O)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1)c1ccccc1.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid?
The InChIKey is AYXQEAOEQAXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO7S/c1-4-29(21-10-6-5-7-11-21)28(32)20(2)14-15-24(19-27(30)31)37(33,34)23-16-17-25(35-3)26(18-23)36-22-12-8-9-13-22/h5-7,10-11,16-18,20,22,24H,4,8-9,12-15,19H2,1-3H3,(H,30,31).
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid?
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid has a molecular weight of 531.67 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)sulfonyl-7-(N-ethylanilino)-6-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 18363162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).