4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate

C49H58F2N4O9S7 — CID 159186268

About 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate

4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate (PubChem CID 159186268) has the molecular formula C49H58F2N4O9S7 and a molecular weight of 1109.49 g/mol. Its IUPAC name is 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate
• PubChem CID: 159186268
• Molecular Formula: C49H58F2N4O9S7
• Molecular Weight: 1109.49 g/mol
• Exact Mass: 1108.22
• IUPAC Name: 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate
• SMILES: CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CSc2ccc(F)cc2)cc1.Fc1ccc(S)cc1
• InChI: InChI=1S/C24H27FN2O3S3.C19H26N2O6S3.C6H5FS/c1-24(2,28)18-5-9-20(10-6-18)27-14-13-26(33(29,30)23-4-3-15-31-23)16-21(27)17-32-22-11-7-19(25)8-12-22;1-19(2,22)15-6-8-16(9-7-15)21-11-10-20(13-17(21)14-27-29(3,23)24)30(25,26)18-5-4-12-28-18;7-5-1-3-6(8)4-2-5/h3-12,15,21,28H,13-14,16-17H2,1-2H3;4-9,12,17,22H,10-11,13-14H2,1-3H3;1-4,8H/t21-;17-;/m11./s1
• InChIKey: KNNJGGOTUUJQEC-HDKRXMMYSA-N
• XLogP: 8.73
• TPSA: 165.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.49
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate?

The IUPAC name of 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate (CID 159186268) is 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate.

What is the SMILES notation for 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate?

The canonical SMILES for 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CSc2ccc(F)cc2)cc1.Fc1ccc(S)cc1.

What is the InChIKey of 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate?

The InChIKey is KNNJGGOTUUJQEC-HDKRXMMYSA-N. The full InChI is InChI=1S/C24H27FN2O3S3.C19H26N2O6S3.C6H5FS/c1-24(2,28)18-5-9-20(10-6-18)27-14-13-26(33(29,30)23-4-3-15-31-23)16-21(27)17-32-22-11-7-19(25)8-12-22;1-19(2,22)15-6-8-16(9-7-15)21-11-10-20(13-17(21)14-27-29(3,23)24)30(25,26)18-5-4-12-28-18;7-5-1-3-6(8)4-2-5/h3-12,15,21,28H,13-14,16-17H2,1-2H3;4-9,12,17,22H,10-11,13-14H2,1-3H3;1-4,8H/t21-;17-;/m11./s1.

What are the key properties of 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate?

4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate has a molecular weight of 1109.49 g/mol, XLogP of 8.73, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 159186268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).