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

C27H35N3O5S3 — CID 70659629

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

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide (PubChem CID 70659629) has the molecular formula C27H35N3O5S3 and a molecular weight of 577.79 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
• PubChem CID: 70659629
• Molecular Formula: C27H35N3O5S3
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
• SMILES: CC(c1ccccc1)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H35N3O5S3/c1-21(22-9-6-5-7-10-22)30(37(4,32)33)20-25-19-28(38(34,35)26-11-8-18-36-26)16-17-29(25)24-14-12-23(13-15-24)27(2,3)31/h5-15,18,21,25,31H,16-17,19-20H2,1-4H3/t21?,25-/m1/s1
• InChIKey: JJEQLEMZTVVNFL-UIDYPRJRSA-N
• XLogP: 3.88
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-phenylethyl)methanesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide (CID 70659629) is N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide.

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

The canonical SMILES for N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide is CC(c1ccccc1)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1)S(C)(=O)=O.

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

The InChIKey is JJEQLEMZTVVNFL-UIDYPRJRSA-N. The full InChI is InChI=1S/C27H35N3O5S3/c1-21(22-9-6-5-7-10-22)30(37(4,32)33)20-25-19-28(38(34,35)26-11-8-18-36-26)16-17-29(25)24-14-12-23(13-15-24)27(2,3)31/h5-15,18,21,25,31H,16-17,19-20H2,1-4H3/t21?,25-/m1/s1.

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

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide has a molecular weight of 577.79 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-phenylethyl)methanesulfonamide is sourced from PubChem (CID 70659629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).