(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid

C23H29NO4S — CID 18797896

IUPAC(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H29NO4S/c25-23(26)14-4-2-1-3-10-19-11-7-8-13-22(19)24-29(27,28)21-16-15-18-9-5-6-12-20(18)17-21/h1,3,5-6,9,12,15-17,19,22,24H,2,4,7-8,10-11,13-14H2,(H,25,26)/b3-1+
InChIKeyGMFRNHGPLNJKTJ-HNQUOIGGSA-N
MW415.56 g/mol
LogP4.88
Rot. Bonds9

About (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid

(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid (PubChem CID 18797896) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
PubChem CID18797896
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H29NO4S/c25-23(26)14-4-2-1-3-10-19-11-7-8-13-22(19)24-29(27,28)21-16-15-18-9-5-6-12-20(18)17-21/h1,3,5-6,9,12,15-17,19,22,24H,2,4,7-8,10-11,13-14H2,(H,25,26)/b3-1+
InChIKeyGMFRNHGPLNJKTJ-HNQUOIGGSA-N
XLogP4.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid (CID 18797896) is (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1CCCCC1NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid?
The InChIKey is GMFRNHGPLNJKTJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H29NO4S/c25-23(26)14-4-2-1-3-10-19-11-7-8-13-22(19)24-29(27,28)21-16-15-18-9-5-6-12-20(18)17-21/h1,3,5-6,9,12,15-17,19,22,24H,2,4,7-8,10-11,13-14H2,(H,25,26)/b3-1+.
What are the key properties of (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid?
(E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid has a molecular weight of 415.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(naphthalen-2-ylsulfonylamino)cyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 18797896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).