1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol

C21H27N3O7S — CID 42998367

IUPAC1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H27N3O7S/c1-2-30-19-6-8-20(9-7-19)31-16-18(25)15-22-10-12-23(13-11-22)32(28,29)21-5-3-4-17(14-21)24(26)27/h3-9,14,18,25H,2,10-13,15-16H2,1H3
InChIKeyUFELNBKGOKTOIP-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.74
Rot. Bonds10

About 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol

1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 42998367) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID42998367
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H27N3O7S/c1-2-30-19-6-8-20(9-7-19)31-16-18(25)15-22-10-12-23(13-11-22)32(28,29)21-5-3-4-17(14-21)24(26)27/h3-9,14,18,25H,2,10-13,15-16H2,1H3
InChIKeyUFELNBKGOKTOIP-UHFFFAOYSA-N
XLogP1.74
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-phenoxyphenoxy)propan-2-ol
CID 2962063

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 42998367) is 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol is CCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is UFELNBKGOKTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-2-30-19-6-8-20(9-7-19)31-16-18(25)15-22-10-12-23(13-11-22)32(28,29)21-5-3-4-17(14-21)24(26)27/h3-9,14,18,25H,2,10-13,15-16H2,1H3.
What are the key properties of 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 465.53 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42998367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).