N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide

C29H38N6O5S — CID 45487731

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cnc[nH]2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H38N6O5S/c1-4-33-13-15-34(16-14-33)25-8-5-7-22-23(25)19-35(29(22)36)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-32-41(37,38)28-18-30-20-31-28/h5,7-8,10-11,17-18,20,24,32H,4,6,9,12-16,19H2,1-3H3,(H,30,31)/t24-/m1/s1
InChIKeyCLJZHEOPHRWZIL-XMMPIXPASA-N
MW582.73 g/mol
LogP3.02
Rot. Bonds12

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide (PubChem CID 45487731) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 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]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide
PubChem CID45487731
Molecular FormulaC29H38N6O5S
Molecular Weight582.73 g/mol
Exact Mass582.26
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cnc[nH]2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H38N6O5S/c1-4-33-13-15-34(16-14-33)25-8-5-7-22-23(25)19-35(29(22)36)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-32-41(37,38)28-18-30-20-31-28/h5,7-8,10-11,17-18,20,24,32H,4,6,9,12-16,19H2,1-3H3,(H,30,31)/t24-/m1/s1
InChIKeyCLJZHEOPHRWZIL-XMMPIXPASA-N
XLogP3.02
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide (CID 45487731) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-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]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cnc[nH]2)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]-1H-imidazole-5-sulfonamide?
The InChIKey is CLJZHEOPHRWZIL-XMMPIXPASA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-4-33-13-15-34(16-14-33)25-8-5-7-22-23(25)19-35(29(22)36)24(21-10-11-26(39-2)27(17-21)40-3)9-6-12-32-41(37,38)28-18-30-20-31-28/h5,7-8,10-11,17-18,20,24,32H,4,6,9,12-16,19H2,1-3H3,(H,30,31)/t24-/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]-1H-imidazole-5-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1H-imidazole-5-sulfonamide has a molecular weight of 582.73 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 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]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 45487731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).