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

C20H25F2N3O3S2 — CID 66583176

IUPAC4-[(2S)-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-/m0/s1
InChIKeyRBCHAOCUYOVGFC-KRWDZBQOSA-N
MW457.57 g/mol
LogP3.06
Rot. Bonds5

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

4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (PubChem CID 66583176) has the molecular formula C20H25F2N3O3S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
PubChem CID66583176
Molecular FormulaC20H25F2N3O3S2
Molecular Weight457.57 g/mol
Exact Mass457.13
IUPAC Name4-[(2S)-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-/m0/s1
InChIKeyRBCHAOCUYOVGFC-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (CID 66583176) is 4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2S)-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-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The InChIKey is RBCHAOCUYOVGFC-KRWDZBQOSA-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-/m0/s1.
What are the key properties of 4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
4-[(2S)-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-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 66583176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).