N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide

C37H42N4O6S2 — CID 91614076

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide (PubChem CID 91614076) has the molecular formula C37H42N4O6S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide
• PubChem CID: 91614076
• Molecular Formula: C37H42N4O6S2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.25
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide
• SMILES: COc1ccc([C@@H](CCCNS(=O)(=O)c2ccc(C)s2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H42N4O6S2/c1-25-15-18-34(48-25)49(44,45)38-19-9-14-30(28-16-17-32(46-3)33(24-28)47-4)41-36(42)29-12-8-13-31(35(29)37(41)43)40-22-20-39(21-23-40)26(2)27-10-6-5-7-11-27/h5-8,10-13,15-18,24,26,30,38H,9,14,19-23H2,1-4H3/t26?,30-/m1/s1
• InChIKey: KHKVNQMPXQJARH-NPRFROTHSA-N
• XLogP: 6.05
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide (CID 91614076) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2ccc(C)s2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide?

The InChIKey is KHKVNQMPXQJARH-NPRFROTHSA-N. The full InChI is InChI=1S/C37H42N4O6S2/c1-25-15-18-34(48-25)49(44,45)38-19-9-14-30(28-16-17-32(46-3)33(24-28)47-4)41-36(42)29-12-8-13-31(35(29)37(41)43)40-22-20-39(21-23-40)26(2)27-10-6-5-7-11-27/h5-8,10-13,15-18,24,26,30,38H,9,14,19-23H2,1-4H3/t26?,30-/m1/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 702.90 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 91614076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).