4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

C20H25F2N3O3S2 — CID 66583080

IUPAC4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@H](CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C20H25F2N3O3S2/c21-20(22)7-9-23(10-8-20)14-17-15-24(30(27,28)19-2-1-13-29-19)11-12-25(17)16-3-5-18(26)6-4-16/h1-6,13,17,26H,7-12,14-15H2/t17-/m1/s1
InChIKeyRBCHAOCUYOVGFC-QGZVFWFLSA-N
MW457.57 g/mol
LogP3.06
Rot. Bonds5

About 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (PubChem CID 66583080) has the molecular formula C20H25F2N3O3S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
PubChem CID66583080
Molecular FormulaC20H25F2N3O3S2
Molecular Weight457.57 g/mol
Exact Mass457.13
IUPAC Name4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@H](CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C20H25F2N3O3S2/c21-20(22)7-9-23(10-8-20)14-17-15-24(30(27,28)19-2-1-13-29-19)11-12-25(17)16-3-5-18(26)6-4-16/h1-6,13,17,26H,7-12,14-15H2/t17-/m1/s1
InChIKeyRBCHAOCUYOVGFC-QGZVFWFLSA-N
XLogP3.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Thiophen-2-ylsulfonylpiperazin-1-yl)phenol
CID 2471495
2-{4-[(2,5-Dimethylthiophen-3-yl)sulfonyl]piperazin-1-yl}phenol
CID 1520542
4-[4-(Thiophen-2-ylmethyl)piperazin-1-yl]phenol
CID 72164183
N-(4-hydroxyphenyl)-N-methylthiophene-2-sulfonamide
CID 2497434
4-[(2R)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582769
4-[(2S)-2-[[(3S)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582863
4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582884
4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582964
4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66583075
4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66583176
2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
CID 66583195
4-fluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
CID 66583281

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (CID 66583080) is 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is O=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@H](CN2CCC(F)(F)CC2)C1.
What is the InChIKey of 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The InChIKey is RBCHAOCUYOVGFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25F2N3O3S2/c21-20(22)7-9-23(10-8-20)14-17-15-24(30(27,28)19-2-1-13-29-19)11-12-25(17)16-3-5-18(26)6-4-16/h1-6,13,17,26H,7-12,14-15H2/t17-/m1/s1.
What are the key properties of 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol has a molecular weight of 457.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 66583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).