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

C34H36N4O6S2 — CID 45486910

IUPACN-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C34H36N4O6S2/c1-23(24-9-5-4-6-10-24)36-16-18-37(19-17-36)27-12-7-11-26-32(27)34(40)38(33(26)39)28(22-35-46(41,42)31-13-8-20-45-31)25-14-15-29(43-2)30(21-25)44-3/h4-15,20-21,23,28,35H,16-19,22H2,1-3H3/t23-,28?/m0/s1
InChIKeyXXTPMBVPKVOGOB-UHFKCPIBSA-N
MW660.82 g/mol
LogP4.96
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide (PubChem CID 45486910) has the molecular formula C34H36N4O6S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide
PubChem CID45486910
Molecular FormulaC34H36N4O6S2
Molecular Weight660.82 g/mol
Exact Mass660.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C34H36N4O6S2/c1-23(24-9-5-4-6-10-24)36-16-18-37(19-17-36)27-12-7-11-26-32(27)34(40)38(33(26)39)28(22-35-46(41,42)31-13-8-20-45-31)25-14-15-29(43-2)30(21-25)44-3/h4-15,20-21,23,28,35H,16-19,22H2,1-3H3/t23-,28?/m0/s1
InChIKeyXXTPMBVPKVOGOB-UHFKCPIBSA-N
XLogP4.96
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.82
LogP ≤ 54.96
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-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide (CID 45486910) is N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide is COc1ccc(C(CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide?
The InChIKey is XXTPMBVPKVOGOB-UHFKCPIBSA-N. The full InChI is InChI=1S/C34H36N4O6S2/c1-23(24-9-5-4-6-10-24)36-16-18-37(19-17-36)27-12-7-11-26-32(27)34(40)38(33(26)39)28(22-35-46(41,42)31-13-8-20-45-31)25-14-15-29(43-2)30(21-25)44-3/h4-15,20-21,23,28,35H,16-19,22H2,1-3H3/t23-,28?/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide has a molecular weight of 660.82 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 45486910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).