N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide

C29H34N4O6S2 — CID 44596870

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C)CC4)c3C2=O)cc1OC
InChIInChI=1S/C29H34N4O6S2/c1-31-14-16-32(17-15-31)23-8-4-7-21-27(23)29(35)33(28(21)34)22(20-11-12-24(38-2)25(19-20)39-3)9-5-13-30-41(36,37)26-10-6-18-40-26/h4,6-8,10-12,18-19,22,30H,5,9,13-17H2,1-3H3/t22-/m1/s1
InChIKeyQVOADEILYCLCKY-JOCHJYFZSA-N
MW598.75 g/mol
LogP3.61
Rot. Bonds11

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 44596870) has the molecular formula C29H34N4O6S2 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID44596870
Molecular FormulaC29H34N4O6S2
Molecular Weight598.75 g/mol
Exact Mass598.19
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C)CC4)c3C2=O)cc1OC
InChIInChI=1S/C29H34N4O6S2/c1-31-14-16-32(17-15-31)23-8-4-7-21-27(23)29(35)33(28(21)34)22(20-11-12-24(38-2)25(19-20)39-3)9-5-13-30-41(36,37)26-10-6-18-40-26/h4,6-8,10-12,18-19,22,30H,5,9,13-17H2,1-3H3/t22-/m1/s1
InChIKeyQVOADEILYCLCKY-JOCHJYFZSA-N
XLogP3.61
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 44596870) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is QVOADEILYCLCKY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H34N4O6S2/c1-31-14-16-32(17-15-31)23-8-4-7-21-27(23)29(35)33(28(21)34)22(20-11-12-24(38-2)25(19-20)39-3)9-5-13-30-41(36,37)26-10-6-18-40-26/h4,6-8,10-12,18-19,22,30H,5,9,13-17H2,1-3H3/t22-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 598.75 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 44596870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).