(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid

C26H30ClNO2S — CID 102478962

IUPAC(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H](CN(C3CCCCC3)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H30ClNO2S/c27-19-10-12-21(13-11-19)31-23-9-5-4-8-22(23)24-17-14-18(25(24)26(29)30)16-28(15-17)20-6-2-1-3-7-20/h4-5,8-13,17-18,20,24-25H,1-3,6-7,14-16H2,(H,29,30)/t17-,18+,24+,25-/m1/s1
InChIKeyHXPWYAWZKHNYBW-BAYWULLTSA-N
MW456.05 g/mol
LogP6.56
Rot. Bonds5

About (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid

(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 102478962) has the molecular formula C26H30ClNO2S and a molecular weight of 456.05 g/mol. Its IUPAC name is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID102478962
Molecular FormulaC26H30ClNO2S
Molecular Weight456.05 g/mol
Exact Mass455.17
IUPAC Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H](CN(C3CCCCC3)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H30ClNO2S/c27-19-10-12-21(13-11-19)31-23-9-5-4-8-22(23)24-17-14-18(25(24)26(29)30)16-28(15-17)20-6-2-1-3-7-20/h4-5,8-13,17-18,20,24-25H,1-3,6-7,14-16H2,(H,29,30)/t17-,18+,24+,25-/m1/s1
InChIKeyHXPWYAWZKHNYBW-BAYWULLTSA-N
XLogP6.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 102478962) is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H](CN(C3CCCCC3)C2)[C@H]1c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is HXPWYAWZKHNYBW-BAYWULLTSA-N. The full InChI is InChI=1S/C26H30ClNO2S/c27-19-10-12-21(13-11-19)31-23-9-5-4-8-22(23)24-17-14-18(25(24)26(29)30)16-28(15-17)20-6-2-1-3-7-20/h4-5,8-13,17-18,20,24-25H,1-3,6-7,14-16H2,(H,29,30)/t17-,18+,24+,25-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 456.05 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-cyclohexyl-3-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 102478962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).