4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H26FN5O4S2 — CID 24871643

IUPAC4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21
InChIInChI=1S/C25H26FN5O4S2/c1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25/h2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyZCGDAXWXNCHYHQ-MJGOQNOKSA-N
MW543.65 g/mol
LogP3.31
Rot. Bonds7

About 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24871643) has the molecular formula C25H26FN5O4S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24871643
Molecular FormulaC25H26FN5O4S2
Molecular Weight543.65 g/mol
Exact Mass543.14
IUPAC Name4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21
InChIInChI=1S/C25H26FN5O4S2/c1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25/h2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyZCGDAXWXNCHYHQ-MJGOQNOKSA-N
XLogP3.31
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide 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 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24871643) is 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C[C@H]1CO)n1ccc2c(F)cccc21.
What is the InChIKey of 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZCGDAXWXNCHYHQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H26FN5O4S2/c1-17(30-11-9-21-22(26)3-2-4-23(21)30)24(33)31-13-12-29(15-19(31)16-32)18-5-7-20(8-6-18)37(34,35)28-25-27-10-14-36-25/h2-11,14,17,19,32H,12-13,15-16H2,1H3,(H,27,28)/t17-,19+/m1/s1.
What are the key properties of 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 543.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24871643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).