4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

C25H28FN3O4S2 — CID 66582884

IUPAC4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2CCOC[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C25H28FN3O4S2/c26-20-5-3-19(4-6-20)24-18-33-14-13-27(24)16-22-17-28(35(31,32)25-2-1-15-34-25)11-12-29(22)21-7-9-23(30)10-8-21/h1-10,15,22,24,30H,11-14,16-18H2/t22-,24-/m0/s1
InChIKeyPZMKMELKSPQDAV-UPVQGACJSA-N
MW517.65 g/mol
LogP3.55
Rot. Bonds6

About 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (PubChem CID 66582884) has the molecular formula C25H28FN3O4S2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
PubChem CID66582884
Molecular FormulaC25H28FN3O4S2
Molecular Weight517.65 g/mol
Exact Mass517.15
IUPAC Name4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2CCOC[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C25H28FN3O4S2/c26-20-5-3-19(4-6-20)24-18-33-14-13-27(24)16-22-17-28(35(31,32)25-2-1-15-34-25)11-12-29(22)21-7-9-23(30)10-8-21/h1-10,15,22,24,30H,11-14,16-18H2/t22-,24-/m0/s1
InChIKeyPZMKMELKSPQDAV-UPVQGACJSA-N
XLogP3.55
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (CID 66582884) is 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is O=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2CCOC[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The InChIKey is PZMKMELKSPQDAV-UPVQGACJSA-N. The full InChI is InChI=1S/C25H28FN3O4S2/c26-20-5-3-19(4-6-20)24-18-33-14-13-27(24)16-22-17-28(35(31,32)25-2-1-15-34-25)11-12-29(22)21-7-9-23(30)10-8-21/h1-10,15,22,24,30H,11-14,16-18H2/t22-,24-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol has a molecular weight of 517.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(3R)-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 66582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).