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

C21H22FN3O5S3 — CID 66583281

IUPAC4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O5S3/c22-16-3-9-20(10-4-16)32(27,28)23-14-18-15-24(33(29,30)21-2-1-13-31-21)11-12-25(18)17-5-7-19(26)8-6-17/h1-10,13,18,23,26H,11-12,14-15H2/t18-/m0/s1
InChIKeyRPNQBRPIJZCYCJ-SFHVURJKSA-N
MW511.62 g/mol
LogP2.45
Rot. Bonds7

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

4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide (PubChem CID 66583281) has the molecular formula C21H22FN3O5S3 and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
PubChem CID66583281
Molecular FormulaC21H22FN3O5S3
Molecular Weight511.62 g/mol
Exact Mass511.07
IUPAC Name4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O5S3/c22-16-3-9-20(10-4-16)32(27,28)23-14-18-15-24(33(29,30)21-2-1-13-31-21)11-12-25(18)17-5-7-19(26)8-6-17/h1-10,13,18,23,26H,11-12,14-15H2/t18-/m0/s1
InChIKeyRPNQBRPIJZCYCJ-SFHVURJKSA-N
XLogP2.45
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide (CID 66583281) is 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
The InChIKey is RPNQBRPIJZCYCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O5S3/c22-16-3-9-20(10-4-16)32(27,28)23-14-18-15-24(33(29,30)21-2-1-13-31-21)11-12-25(18)17-5-7-19(26)8-6-17/h1-10,13,18,23,26H,11-12,14-15H2/t18-/m0/s1.
What are the key properties of 4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide has a molecular weight of 511.62 g/mol, XLogP of 2.45, 7 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-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 66583281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).