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

C30H38N4O5S2 — CID 25128051

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC
InChIInChI=1S/C30H38N4O5S2/c1-31-15-17-33(18-16-31)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-3)28(20-22)39-4)10-6-14-32(2)41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3/t25-/m1/s1
InChIKeyPCEKCLOOCOQZJD-RUZDIDTESA-N
MW598.79 g/mol
LogP4.32
Rot. Bonds11

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 25128051) 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-methylpiperazin-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-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
PubChem CID25128051
Molecular FormulaC30H38N4O5S2
Molecular Weight598.79 g/mol
Exact Mass598.23
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC
InChIInChI=1S/C30H38N4O5S2/c1-31-15-17-33(18-16-31)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-3)28(20-22)39-4)10-6-14-32(2)41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3/t25-/m1/s1
InChIKeyPCEKCLOOCOQZJD-RUZDIDTESA-N
XLogP4.32
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide (CID 25128051) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide is COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is PCEKCLOOCOQZJD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N4O5S2/c1-31-15-17-33(18-16-31)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-3)28(20-22)39-4)10-6-14-32(2)41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3/t25-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 598.79 g/mol, XLogP of 4.32, 11 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-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25128051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).