N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide

C61H68N8O13S4 — CID 158131352

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 158131352) has the molecular formula C61H68N8O13S4 and a molecular weight of 1249.53 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
• PubChem CID: 158131352
• Molecular Formula: C61H68N8O13S4
• Molecular Weight: 1249.53 g/mol
• Exact Mass: 1248.38
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
• SMILES: COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5ccoc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
• InChI: InChI=1S/C33H36N4O7S2.C28H32N4O6S2/c1-42-28-11-10-24(20-29(28)43-2)26(8-4-13-34-46(40,41)30-9-5-19-45-30)37-32(38)25-6-3-7-27(31(25)33(37)39)36-16-14-35(15-17-36)21-23-12-18-44-22-23;1-37-23-11-10-19(18-24(23)38-2)21(8-4-12-30-40(35,36)25-9-5-17-39-25)32-27(33)20-6-3-7-22(26(20)28(32)34)31-15-13-29-14-16-31/h3,5-7,9-12,18-20,22,26,34H,4,8,13-17,21H2,1-2H3;3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t26-;21-/m11/s1
• InChIKey: FSUSGRWVUCBOIC-NRQBAETRSA-N
• XLogP: 8.05
• TPSA: 238.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.53
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 158131352) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5ccoc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?

The InChIKey is FSUSGRWVUCBOIC-NRQBAETRSA-N. The full InChI is InChI=1S/C33H36N4O7S2.C28H32N4O6S2/c1-42-28-11-10-24(20-29(28)43-2)26(8-4-13-34-46(40,41)30-9-5-19-45-30)37-32(38)25-6-3-7-27(31(25)33(37)39)36-16-14-35(15-17-36)21-23-12-18-44-22-23;1-37-23-11-10-19(18-24(23)38-2)21(8-4-12-30-40(35,36)25-9-5-17-39-25)32-27(33)20-6-3-7-22(26(20)28(32)34)31-15-13-29-14-16-31/h3,5-7,9-12,18-20,22,26,34H,4,8,13-17,21H2,1-2H3;3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t26-;21-/m11/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 1249.53 g/mol, XLogP of 8.05, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 158131352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).