1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol

C20H26N2O4S — CID 5005468

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O4S/c1-17-7-9-20(10-8-17)27(24,25)22-13-11-21(12-14-22)15-18(23)16-26-19-5-3-2-4-6-19/h2-10,18,23H,11-16H2,1H3
InChIKeyBJTRBPVPNAJYIF-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.74
Rot. Bonds7

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol (PubChem CID 5005468) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
PubChem CID5005468
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O4S/c1-17-7-9-20(10-8-17)27(24,25)22-13-11-21(12-14-22)15-18(23)16-26-19-5-3-2-4-6-19/h2-10,18,23H,11-16H2,1H3
InChIKeyBJTRBPVPNAJYIF-UHFFFAOYSA-N
XLogP1.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methylbenzenesulfonamide
CID 2812345
4-ethyl-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 2812346
N-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-4-methyl-benzenesulfonamide
CID 10717529
1-[4-[2-Hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2879592
1-(4-Methylphenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 2747482
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 2962048
({4-[2-Hydroxy-3-(4-phenylphenoxy)propyl]piperazinyl}sulfonyl)dimethylamine
CID 2989804
1-(4-Methylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 3452081
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 4847261
1-[(4-Methoxyphenyl)methoxy]-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 16230928
1-(2-Fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol;oxalic acid
CID 16249147
1-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 16250656

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol (CID 5005468) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol is Cc1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is BJTRBPVPNAJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-17-7-9-20(10-8-17)27(24,25)22-13-11-21(12-14-22)15-18(23)16-26-19-5-3-2-4-6-19/h2-10,18,23H,11-16H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 390.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 5005468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).