(S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide

C27H26ClF3N2O2S2 — CID 70818753

About (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 70818753) has the molecular formula C27H26ClF3N2O2S2 and a molecular weight of 567.10 g/mol. Its IUPAC name is (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 70818753
• Molecular Formula: C27H26ClF3N2O2S2
• Molecular Weight: 567.10 g/mol
• Exact Mass: 566.11
• IUPAC Name: (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)N[C@@H](c1cc2cccc(-c3cc([C@@](C)(O)C(F)(F)F)ccn3)c2s1)c1ccccc1Cl
• InChI: InChI=1S/C27H26ClF3N2O2S2/c1-25(2,3)37(35)33-23(18-9-5-6-11-20(18)28)22-14-16-8-7-10-19(24(16)36-22)21-15-17(12-13-32-21)26(4,34)27(29,30)31/h5-15,23,33-34H,1-4H3/t23-,26-,37+/m1/s1
• InChIKey: PTGIVSOSKZFJSO-BAJXSAAKSA-N
• XLogP: 7.53
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.10
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide (CID 70818753) is (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](c1cc2cccc(-c3cc([C@@](C)(O)C(F)(F)F)ccn3)c2s1)c1ccccc1Cl.

What is the InChIKey of (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide?

The InChIKey is PTGIVSOSKZFJSO-BAJXSAAKSA-N. The full InChI is InChI=1S/C27H26ClF3N2O2S2/c1-25(2,3)37(35)33-23(18-9-5-6-11-20(18)28)22-14-16-8-7-10-19(24(16)36-22)21-15-17(12-13-32-21)26(4,34)27(29,30)31/h5-15,23,33-34H,1-4H3/t23-,26-,37+/m1/s1.

What are the key properties of (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 567.10 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 70818753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).