N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide

C50H62N6O10S6 — CID 159772786

About N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide (PubChem CID 159772786) has the molecular formula C50H62N6O10S6 and a molecular weight of 1099.48 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
• PubChem CID: 159772786
• Molecular Formula: C50H62N6O10S6
• Molecular Weight: 1099.48 g/mol
• Exact Mass: 1098.29
• IUPAC Name: N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
• SMILES: CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1
• InChI: InChI=1S/2C25H31N3O5S3/c2*1-25(2,29)20-11-13-21(14-12-20)27-16-15-26(36(32,33)24-10-7-17-34-24)18-23(27)19-28(35(3,30)31)22-8-5-4-6-9-22/h2*4-14,17,23,29H,15-16,18-19H2,1-3H3/t2*23-/m11/s1
• InChIKey: NGIJYSNJXZIMOX-RFAQQLIWSA-N
• XLogP: 6.64
• TPSA: 196.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.48
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide (CID 159772786) is N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide.

What is the SMILES notation for N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide?

The canonical SMILES for N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN(c2ccccc2)S(C)(=O)=O)cc1.

What is the InChIKey of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide?

The InChIKey is NGIJYSNJXZIMOX-RFAQQLIWSA-N. The full InChI is InChI=1S/2C25H31N3O5S3/c2*1-25(2,29)20-11-13-21(14-12-20)27-16-15-26(36(32,33)24-10-7-17-34-24)18-23(27)19-28(35(3,30)31)22-8-5-4-6-9-22/h2*4-14,17,23,29H,15-16,18-19H2,1-3H3/t2*23-/m11/s1.

What are the key properties of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide?

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 1099.48 g/mol, XLogP of 6.64, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 159772786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).