N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C43H60N6O10S5 — CID 157131484

About N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 157131484) has the molecular formula C43H60N6O10S5 and a molecular weight of 981.32 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 157131484
• Molecular Formula: C43H60N6O10S5
• Molecular Weight: 981.32 g/mol
• Exact Mass: 980.30
• IUPAC Name: N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN(C2COC2)S(C)(=O)=O)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNC2COC2)cc1
• InChI: InChI=1S/C22H31N3O6S3.C21H29N3O4S2/c1-22(2,26)17-6-8-18(9-7-17)24-11-10-23(34(29,30)21-5-4-12-32-21)13-19(24)14-25(33(3,27)28)20-15-31-16-20;1-21(2,25)16-5-7-18(8-6-16)24-10-9-23(30(26,27)20-4-3-11-29-20)13-19(24)12-22-17-14-28-15-17/h4-9,12,19-20,26H,10-11,13-16H2,1-3H3;3-8,11,17,19,22,25H,9-10,12-15H2,1-2H3/t2*19-/m10/s1
• InChIKey: AJCZYDNCYIAVAM-OYPHMNEHSA-N
• XLogP: 3.36
• TPSA: 189.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.32
LogP ≤ 5	3.36
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'}

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-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 157131484) is N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

What is the SMILES notation for N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The canonical SMILES for N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN(C2COC2)S(C)(=O)=O)cc1.CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNC2COC2)cc1.

What is the InChIKey of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is AJCZYDNCYIAVAM-OYPHMNEHSA-N. The full InChI is InChI=1S/C22H31N3O6S3.C21H29N3O4S2/c1-22(2,26)17-6-8-18(9-7-17)24-11-10-23(34(29,30)21-5-4-12-32-21)13-19(24)14-25(33(3,27)28)20-15-31-16-20;1-21(2,25)16-5-7-18(8-6-16)24-10-9-23(30(26,27)20-4-3-11-29-20)13-19(24)12-22-17-14-28-15-17/h4-9,12,19-20,26H,10-11,13-16H2,1-3H3;3-8,11,17,19,22,25H,9-10,12-15H2,1-2H3/t2*19-/m10/s1.

What are the key properties of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 981.32 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 15 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-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 157131484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).