N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

C41H43FN4O6S2 — CID 90783739

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2sc3ccc(F)cc3c2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C41H43FN4O6S2/c1-26-32-25-30(42)16-18-37(32)53-41(26)54(49,50)43-19-9-14-33(29-15-17-35(51-3)36(24-29)52-4)46-39(47)31-12-8-13-34(38(31)40(46)48)45-22-20-44(21-23-45)27(2)28-10-6-5-7-11-28/h5-8,10-13,15-18,24-25,27,33,43H,9,14,19-23H2,1-4H3/t27?,33-/m1/s1
InChIKeyGBBWDBVWNAXIFR-WUWQCRANSA-N
MW770.95 g/mol
LogP7.35
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 90783739) has the molecular formula C41H43FN4O6S2 and a molecular weight of 770.95 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID90783739
Molecular FormulaC41H43FN4O6S2
Molecular Weight770.95 g/mol
Exact Mass770.26
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2sc3ccc(F)cc3c2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C41H43FN4O6S2/c1-26-32-25-30(42)16-18-37(32)53-41(26)54(49,50)43-19-9-14-33(29-15-17-35(51-3)36(24-29)52-4)46-39(47)31-12-8-13-34(38(31)40(46)48)45-22-20-44(21-23-45)27(2)28-10-6-5-7-11-28/h5-8,10-13,15-18,24-25,27,33,43H,9,14,19-23H2,1-4H3/t27?,33-/m1/s1
InChIKeyGBBWDBVWNAXIFR-WUWQCRANSA-N
XLogP7.35
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 57.35
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'}

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 90783739) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2sc3ccc(F)cc3c2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is GBBWDBVWNAXIFR-WUWQCRANSA-N. The full InChI is InChI=1S/C41H43FN4O6S2/c1-26-32-25-30(42)16-18-37(32)53-41(26)54(49,50)43-19-9-14-33(29-15-17-35(51-3)36(24-29)52-4)46-39(47)31-12-8-13-34(38(31)40(46)48)45-22-20-44(21-23-45)27(2)28-10-6-5-7-11-28/h5-8,10-13,15-18,24-25,27,33,43H,9,14,19-23H2,1-4H3/t27?,33-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 770.95 g/mol, XLogP of 7.35, 13 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-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 90783739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).