(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol

C21H35N3O4S — CID 9439886

IUPAC(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1
InChIInChI=1S/C21H35N3O4S/c1-3-18(2)19-4-6-21(7-5-19)29(26,27)24-10-8-22(9-11-24)16-20(25)17-23-12-14-28-15-13-23/h4-7,18,20,25H,3,8-17H2,1-2H3/t18-,20-/m0/s1
InChIKeyFJPLGJDUBRILPR-ICSRJNTNSA-N
MW425.60 g/mol
LogP1.20
Rot. Bonds8

About (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol

(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol (PubChem CID 9439886) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
PubChem CID9439886
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Name(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1
InChIInChI=1S/C21H35N3O4S/c1-3-18(2)19-4-6-21(7-5-19)29(26,27)24-10-8-22(9-11-24)16-20(25)17-23-12-14-28-15-13-23/h4-7,18,20,25H,3,8-17H2,1-2H3/t18-,20-/m0/s1
InChIKeyFJPLGJDUBRILPR-ICSRJNTNSA-N
XLogP1.20
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 31115503
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
1-(4-butan-2-ylphenyl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060359
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
1-propan-2-yloxy-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 78782762
4-[[1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydroindol-5-yl]sulfonyl]morpholine
CID 41249274
4-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55472136
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
CID 27522527
3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide
CID 43011312
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol (CID 9439886) is (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol is CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is FJPLGJDUBRILPR-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-3-18(2)19-4-6-21(7-5-19)29(26,27)24-10-8-22(9-11-24)16-20(25)17-23-12-14-28-15-13-23/h4-7,18,20,25H,3,8-17H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol?
(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 425.60 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 9439886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).