4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

C20H27N3O5S2 — CID 66582683

IUPAC4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2CCO[C@H](CO)C2)C1
InChIInChI=1S/C20H27N3O5S2/c24-15-19-14-21(9-10-28-19)12-17-13-22(30(26,27)20-2-1-11-29-20)7-8-23(17)16-3-5-18(25)6-4-16/h1-6,11,17,19,24-25H,7-10,12-15H2/t17-,19-/m0/s1
InChIKeyAPOGTVWSKSIEHC-HKUYNNGSSA-N
MW453.59 g/mol
LogP1.03
Rot. Bonds6

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

4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (PubChem CID 66582683) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
PubChem CID66582683
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Name4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2CCO[C@H](CO)C2)C1
InChIInChI=1S/C20H27N3O5S2/c24-15-19-14-21(9-10-28-19)12-17-13-22(30(26,27)20-2-1-11-29-20)7-8-23(17)16-3-5-18(25)6-4-16/h1-6,11,17,19,24-25H,7-10,12-15H2/t17-,19-/m0/s1
InChIKeyAPOGTVWSKSIEHC-HKUYNNGSSA-N
XLogP1.03
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol
CID 123275202
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582939
4-[(2R)-2-(2-methylpropyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582678
(5S)-9-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66583031
1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582743
N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-propan-2-ylacetamide
CID 66583119
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
CID 87058566
1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 66582674
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582744

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (CID 66582683) is 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is O=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](CN2CCO[C@H](CO)C2)C1.
What is the InChIKey of 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The InChIKey is APOGTVWSKSIEHC-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c24-15-19-14-21(9-10-28-19)12-17-13-22(30(26,27)20-2-1-11-29-20)7-8-23(17)16-3-5-18(25)6-4-16/h1-6,11,17,19,24-25H,7-10,12-15H2/t17-,19-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol has a molecular weight of 453.59 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 66582683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).