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

C28H32N4O6S2 — CID 44596869

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
InChIInChI=1S/C28H32N4O6S2/c1-37-23-11-10-19(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/h3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t21-/m1/s1
InChIKeyUWBKABDDTOPLAQ-OAQYLSRUSA-N
MW584.72 g/mol
LogP3.27
Rot. Bonds11

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-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide (PubChem CID 44596869) has the molecular formula C28H32N4O6S2 and a molecular weight of 584.72 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.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
PubChem CID44596869
Molecular FormulaC28H32N4O6S2
Molecular Weight584.72 g/mol
Exact Mass584.18
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
InChIInChI=1S/C28H32N4O6S2/c1-37-23-11-10-19(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/h3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t21-/m1/s1
InChIKeyUWBKABDDTOPLAQ-OAQYLSRUSA-N
XLogP3.27
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide (CID 44596869) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-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?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide is 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?
The InChIKey is UWBKABDDTOPLAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32N4O6S2/c1-37-23-11-10-19(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/h3,5-7,9-11,17-18,21,29-30H,4,8,12-16H2,1-2H3/t21-/m1/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-(1,3-dioxo-4-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide has a molecular weight of 584.72 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 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-piperazin-1-ylisoindol-2-yl)butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 44596869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).