4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide

C24H28FN3O5S3 — CID 70659708

IUPAC4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN3O5S3/c1-24(2,29)18-5-9-20(10-6-18)28-14-13-27(36(32,33)23-4-3-15-34-23)17-21(28)16-26-35(30,31)22-11-7-19(25)8-12-22/h3-12,15,21,26,29H,13-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyVXEVOCLLMPPMAC-NRFANRHFSA-N
MW553.70 g/mol
LogP2.97
Rot. Bonds8

About 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide

4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide (PubChem CID 70659708) has the molecular formula C24H28FN3O5S3 and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
PubChem CID70659708
Molecular FormulaC24H28FN3O5S3
Molecular Weight553.70 g/mol
Exact Mass553.12
IUPAC Name4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN3O5S3/c1-24(2,29)18-5-9-20(10-6-18)28-14-13-27(36(32,33)23-4-3-15-34-23)17-21(28)16-26-35(30,31)22-11-7-19(25)8-12-22/h3-12,15,21,26,29H,13-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyVXEVOCLLMPPMAC-NRFANRHFSA-N
XLogP2.97
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]benzenesulfonamide
CID 66582480
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387
(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide
CID 70655444
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70654957
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655485
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655575
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide (CID 70659708) is 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
The InChIKey is VXEVOCLLMPPMAC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28FN3O5S3/c1-24(2,29)18-5-9-20(10-6-18)28-14-13-27(36(32,33)23-4-3-15-34-23)17-21(28)16-26-35(30,31)22-11-7-19(25)8-12-22/h3-12,15,21,26,29H,13-14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide has a molecular weight of 553.70 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 70659708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).