N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

C30H38N4O5S2 — CID 25126427

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H38N4O5S2/c1-4-32-15-17-33(18-16-32)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-31-41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25,31H,4,6,10,14-18,21H2,1-3H3/t25-/m1/s1
InChIKeyMWCLCGKVMLYVJI-RUZDIDTESA-N
MW598.79 g/mol
LogP4.36
Rot. Bonds12

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 25126427) has the molecular formula C30H38N4O5S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID25126427
Molecular FormulaC30H38N4O5S2
Molecular Weight598.79 g/mol
Exact Mass598.23
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H38N4O5S2/c1-4-32-15-17-33(18-16-32)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-31-41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25,31H,4,6,10,14-18,21H2,1-3H3/t25-/m1/s1
InChIKeyMWCLCGKVMLYVJI-RUZDIDTESA-N
XLogP4.36
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 25126427) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is MWCLCGKVMLYVJI-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N4O5S2/c1-4-32-15-17-33(18-16-32)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-31-41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25,31H,4,6,10,14-18,21H2,1-3H3/t25-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 598.79 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25126427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).