2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H33N3O5S2 — CID 70659403

IUPAC2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2CCOCC2CO)cc1
InChIInChI=1S/C23H33N3O5S2/c1-23(2,28)18-5-7-19(8-6-18)26-10-9-25(33(29,30)22-4-3-13-32-22)15-20(26)14-24-11-12-31-17-21(24)16-27/h3-8,13,20-21,27-28H,9-12,14-17H2,1-2H3
InChIKeyDUMMELUNMCJTFV-UHFFFAOYSA-N
MW495.67 g/mol
LogP1.55
Rot. Bonds7

About 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659403) has the molecular formula C23H33N3O5S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659403
Molecular FormulaC23H33N3O5S2
Molecular Weight495.67 g/mol
Exact Mass495.19
IUPAC Name2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2CCOCC2CO)cc1
InChIInChI=1S/C23H33N3O5S2/c1-23(2,28)18-5-7-19(8-6-18)26-10-9-25(33(29,30)22-4-3-13-32-22)15-20(26)14-24-11-12-31-17-21(24)16-27/h3-8,13,20-21,27-28H,9-12,14-17H2,1-2H3
InChIKeyDUMMELUNMCJTFV-UHFFFAOYSA-N
XLogP1.55
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide
CID 70659649
2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582390
1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932571
bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
CID 160744655
(1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 70659349
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
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-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659937
2-[2-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 56932572
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659403) is 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2CN2CCOCC2CO)cc1.
What is the InChIKey of 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is DUMMELUNMCJTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S2/c1-23(2,28)18-5-7-19(8-6-18)26-10-9-25(33(29,30)22-4-3-13-32-22)15-20(26)14-24-11-12-31-17-21(24)16-27/h3-8,13,20-21,27-28H,9-12,14-17H2,1-2H3.
What are the key properties of 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 495.67 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).