(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide

C31H38N4O6S2 — CID 16656749

About (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide

(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide (PubChem CID 16656749) has the molecular formula C31H38N4O6S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
• PubChem CID: 16656749
• Molecular Formula: C31H38N4O6S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide
• SMILES: CC(C)N1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)[C@H](CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC
• InChI: InChI=1S/C31H38N4O6S2/c1-21(2)33-15-17-34(18-16-33)25-9-5-8-23-29(25)31(37)35(30(23)36)24(22-12-13-26(40-3)27(20-22)41-4)10-6-14-32-43(38,39)28-11-7-19-42-28/h5,7-9,11-13,19-21,24,32H,6,10,14-18H2,1-4H3/t24-/m1/s1
• InChIKey: IFBYVMFECJDESG-XMMPIXPASA-N
• XLogP: 4.50
• TPSA: 145.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: 1060

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide?

The IUPAC name of (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide (CID 16656749) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-(4-propan-2-ylpiperazin-1-yl)isoindol-2-yl]butyl]thiophene-2-sulfonamide.

What is the SMILES notation for (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide?

The canonical SMILES for (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide is CC(C)N1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)[C@H](CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC.

What is the InChIKey of (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide?

The InChIKey is IFBYVMFECJDESG-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38N4O6S2/c1-21(2)33-15-17-34(18-16-33)25-9-5-8-23-29(25)31(37)35(30(23)36)24(22-12-13-26(40-3)27(20-22)41-4)10-6-14-32-43(38,39)28-11-7-19-42-28/h5,7-9,11-13,19-21,24,32H,6,10,14-18H2,1-4H3/t24-/m1/s1.

What are the key properties of (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide?

(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide has a molecular weight of 626.80 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-isopropylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide is sourced from PubChem (CID 16656749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).