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

C31H40N4O5S2 — CID 25125075

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N4O5S2/c1-5-33-16-18-34(19-17-33)27-10-6-9-24-25(27)22-35(31(24)36)26(23-13-14-28(39-3)29(21-23)40-4)11-7-15-32(2)42(37,38)30-12-8-20-41-30/h6,8-10,12-14,20-21,26H,5,7,11,15-19,22H2,1-4H3/t26-/m1/s1
InChIKeyPKYMOQVCDUAWSB-AREMUKBSSA-N
MW612.82 g/mol
LogP4.71
Rot. Bonds12

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 25125075) has the molecular formula C31H40N4O5S2 and a molecular weight of 612.82 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]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
PubChem CID25125075
Molecular FormulaC31H40N4O5S2
Molecular Weight612.82 g/mol
Exact Mass612.24
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N4O5S2/c1-5-33-16-18-34(19-17-33)27-10-6-9-24-25(27)22-35(31(24)36)26(23-13-14-28(39-3)29(21-23)40-4)11-7-15-32(2)42(37,38)30-12-8-20-41-30/h6,8-10,12-14,20-21,26H,5,7,11,15-19,22H2,1-4H3/t26-/m1/s1
InChIKeyPKYMOQVCDUAWSB-AREMUKBSSA-N
XLogP4.71
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.82
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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]-N-methylthiophene-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]-N-methylthiophene-2-sulfonamide (CID 25125075) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-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]-N-methylthiophene-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]-N-methylthiophene-2-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=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]-N-methylthiophene-2-sulfonamide?
The InChIKey is PKYMOQVCDUAWSB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N4O5S2/c1-5-33-16-18-34(19-17-33)27-10-6-9-24-25(27)22-35(31(24)36)26(23-13-14-28(39-3)29(21-23)40-4)11-7-15-32(2)42(37,38)30-12-8-20-41-30/h6,8-10,12-14,20-21,26H,5,7,11,15-19,22H2,1-4H3/t26-/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]-N-methylthiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 612.82 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 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]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25125075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).