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

C30H33F3N4O6S2 — CID 58295993

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(CC(F)(F)F)CC4)c3C2=O)cc1OC
InChIInChI=1S/C30H33F3N4O6S2/c1-42-24-11-10-20(18-25(24)43-2)22(8-4-12-34-45(40,41)26-9-5-17-44-26)37-28(38)21-6-3-7-23(27(21)29(37)39)36-15-13-35(14-16-36)19-30(31,32)33/h3,5-7,9-11,17-18,22,34H,4,8,12-16,19H2,1-2H3/t22-/m1/s1
InChIKeyGRWDIVWCOLWTNN-JOCHJYFZSA-N
MW666.74 g/mol
LogP4.55
Rot. Bonds12

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 58295993) has the molecular formula C30H33F3N4O6S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID58295993
Molecular FormulaC30H33F3N4O6S2
Molecular Weight666.74 g/mol
Exact Mass666.18
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(CC(F)(F)F)CC4)c3C2=O)cc1OC
InChIInChI=1S/C30H33F3N4O6S2/c1-42-24-11-10-20(18-25(24)43-2)22(8-4-12-34-45(40,41)26-9-5-17-44-26)37-28(38)21-6-3-7-23(27(21)29(37)39)36-15-13-35(14-16-36)19-30(31,32)33/h3,5-7,9-11,17-18,22,34H,4,8,12-16,19H2,1-2H3/t22-/m1/s1
InChIKeyGRWDIVWCOLWTNN-JOCHJYFZSA-N
XLogP4.55
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.74
LogP ≤ 54.55
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-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 58295993) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(CC(F)(F)F)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is GRWDIVWCOLWTNN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33F3N4O6S2/c1-42-24-11-10-20(18-25(24)43-2)22(8-4-12-34-45(40,41)26-9-5-17-44-26)37-28(38)21-6-3-7-23(27(21)29(37)39)36-15-13-35(14-16-36)19-30(31,32)33/h3,5-7,9-11,17-18,22,34H,4,8,12-16,19H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 666.74 g/mol, XLogP of 4.55, 12 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-[1,3-dioxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58295993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).