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

C24H28ClNO2S — CID 102478963

IUPAC(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)[C@@H](c1ccccc1Sc1ccc(Cl)cc1)[C@@H]2C(=O)O
InChIInChI=1S/C24H28ClNO2S/c1-15(2)12-26-13-16-11-17(14-26)23(24(27)28)22(16)20-5-3-4-6-21(20)29-19-9-7-18(25)8-10-19/h3-10,15-17,22-23H,11-14H2,1-2H3,(H,27,28)/t16-,17+,22+,23-/m1/s1
InChIKeyGVOBXRNTLBFFSO-YHFSLCLQSA-N
MW430.01 g/mol
LogP5.88
Rot. Bonds6

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

(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 102478963) has the molecular formula C24H28ClNO2S and a molecular weight of 430.01 g/mol. Its IUPAC name is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID102478963
Molecular FormulaC24H28ClNO2S
Molecular Weight430.01 g/mol
Exact Mass429.15
IUPAC Name(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)[C@@H](c1ccccc1Sc1ccc(Cl)cc1)[C@@H]2C(=O)O
InChIInChI=1S/C24H28ClNO2S/c1-15(2)12-26-13-16-11-17(14-26)23(24(27)28)22(16)20-5-3-4-6-21(20)29-19-9-7-18(25)8-10-19/h3-10,15-17,22-23H,11-14H2,1-2H3,(H,27,28)/t16-,17+,22+,23-/m1/s1
InChIKeyGVOBXRNTLBFFSO-YHFSLCLQSA-N
XLogP5.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.01
LogP ≤ 55.88
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-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 102478963) is (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-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-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid is CC(C)CN1C[C@@H]2C[C@H](C1)[C@@H](c1ccccc1Sc1ccc(Cl)cc1)[C@@H]2C(=O)O.
What is the InChIKey of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is GVOBXRNTLBFFSO-YHFSLCLQSA-N. The full InChI is InChI=1S/C24H28ClNO2S/c1-15(2)12-26-13-16-11-17(14-26)23(24(27)28)22(16)20-5-3-4-6-21(20)29-19-9-7-18(25)8-10-19/h3-10,15-17,22-23H,11-14H2,1-2H3,(H,27,28)/t16-,17+,22+,23-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1S,5R,6S,7R)-7-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 430.01 g/mol, XLogP of 5.88, 6 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-(2-methylpropyl)-3-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 102478963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).