(2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide

C25H26ClNO2S — CID 173191507

IUPAC(2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide
SMILESC[C@@H](C[C@H]1C(c2ccc(-c3ccccc3Cl)nc2)CCCS1(=O)=O)c1ccccc1
InChIInChI=1S/C25H26ClNO2S/c1-18(19-8-3-2-4-9-19)16-25-21(11-7-15-30(25,28)29)20-13-14-24(27-17-20)22-10-5-6-12-23(22)26/h2-6,8-10,12-14,17-18,21,25H,7,11,15-16H2,1H3/t18-,21?,25-/m0/s1
InChIKeyYKZJHTFEBFUARH-FGSAWCKXSA-N
MW440.01 g/mol
LogP6.26
Rot. Bonds5

About (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide

(2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide (PubChem CID 173191507) has the molecular formula C25H26ClNO2S and a molecular weight of 440.01 g/mol. Its IUPAC name is (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name(2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide
PubChem CID173191507
Molecular FormulaC25H26ClNO2S
Molecular Weight440.01 g/mol
Exact Mass439.14
IUPAC Name(2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide
SMILESC[C@@H](C[C@H]1C(c2ccc(-c3ccccc3Cl)nc2)CCCS1(=O)=O)c1ccccc1
InChIInChI=1S/C25H26ClNO2S/c1-18(19-8-3-2-4-9-19)16-25-21(11-7-15-30(25,28)29)20-13-14-24(27-17-20)22-10-5-6-12-23(22)26/h2-6,8-10,12-14,17-18,21,25H,7,11,15-16H2,1H3/t18-,21?,25-/m0/s1
InChIKeyYKZJHTFEBFUARH-FGSAWCKXSA-N
XLogP6.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide?
The IUPAC name of (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide (CID 173191507) is (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide.
What is the SMILES notation for (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide?
The canonical SMILES for (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide is C[C@@H](C[C@H]1C(c2ccc(-c3ccccc3Cl)nc2)CCCS1(=O)=O)c1ccccc1.
What is the InChIKey of (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide?
The InChIKey is YKZJHTFEBFUARH-FGSAWCKXSA-N. The full InChI is InChI=1S/C25H26ClNO2S/c1-18(19-8-3-2-4-9-19)16-25-21(11-7-15-30(25,28)29)20-13-14-24(27-17-20)22-10-5-6-12-23(22)26/h2-6,8-10,12-14,17-18,21,25H,7,11,15-16H2,1H3/t18-,21?,25-/m0/s1.
What are the key properties of (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide?
(2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide has a molecular weight of 440.01 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-(2-chlorophenyl)-3-pyridinyl]-2-[(2S)-2-phenylpropyl]thiane 1,1-dioxide is sourced from PubChem (CID 173191507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).