N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide

C35H38N4O6S2 — CID 44596867

IUPACN-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(CCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C35H38N4O6S2/c1-24(25-9-5-4-6-10-25)37-18-20-38(21-19-37)29-12-7-11-27-33(29)35(41)39(34(27)40)28(26-14-15-30(44-2)31(23-26)45-3)16-17-36-47(42,43)32-13-8-22-46-32/h4-15,22-24,28,36H,16-21H2,1-3H3/t24-,28?/m1/s1
InChIKeyXWEJKOCDJCMFCN-RIBGEGAISA-N
MW674.85 g/mol
LogP5.35
Rot. Bonds12

About N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide

N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide (PubChem CID 44596867) has the molecular formula C35H38N4O6S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide
PubChem CID44596867
Molecular FormulaC35H38N4O6S2
Molecular Weight674.85 g/mol
Exact Mass674.22
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(CCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C35H38N4O6S2/c1-24(25-9-5-4-6-10-25)37-18-20-38(21-19-37)29-12-7-11-27-33(29)35(41)39(34(27)40)28(26-14-15-30(44-2)31(23-26)45-3)16-17-36-47(42,43)32-13-8-22-46-32/h4-15,22-24,28,36H,16-21H2,1-3H3/t24-,28?/m1/s1
InChIKeyXWEJKOCDJCMFCN-RIBGEGAISA-N
XLogP5.35
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide (CID 44596867) is N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide is COc1ccc(C(CCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide?
The InChIKey is XWEJKOCDJCMFCN-RIBGEGAISA-N. The full InChI is InChI=1S/C35H38N4O6S2/c1-24(25-9-5-4-6-10-25)37-18-20-38(21-19-37)29-12-7-11-27-33(29)35(41)39(34(27)40)28(26-14-15-30(44-2)31(23-26)45-3)16-17-36-47(42,43)32-13-8-22-46-32/h4-15,22-24,28,36H,16-21H2,1-3H3/t24-,28?/m1/s1.
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide?
N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide has a molecular weight of 674.85 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 44596867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).