(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol

C21H26ClN3O6S — CID 51727678

IUPAC(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESC[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O6S/c1-16(17-2-4-18(22)5-3-17)31-15-20(26)14-23-10-12-24(13-11-23)32(29,30)21-8-6-19(7-9-21)25(27)28/h2-9,16,20,26H,10-15H2,1H3/t16-,20+/m1/s1
InChIKeyLGUQYHAGUZQSDY-UZLBHIALSA-N
MW483.97 g/mol
LogP2.69
Rot. Bonds9

About (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol

(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 51727678) has the molecular formula C21H26ClN3O6S and a molecular weight of 483.97 g/mol. Its IUPAC name is (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID51727678
Molecular FormulaC21H26ClN3O6S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Name(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESC[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O6S/c1-16(17-2-4-18(22)5-3-17)31-15-20(26)14-23-10-12-24(13-11-23)32(29,30)21-8-6-19(7-9-21)25(27)28/h2-9,16,20,26H,10-15H2,1H3/t16-,20+/m1/s1
InChIKeyLGUQYHAGUZQSDY-UZLBHIALSA-N
XLogP2.69
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 32972607
1-propan-2-yloxy-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 78782762
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78782687
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propan-2-ol
CID 166183844
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 26498058
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 2427595
1-(4-ethoxyphenoxy)-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 42998367
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 51727678) is (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol is C[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is LGUQYHAGUZQSDY-UZLBHIALSA-N. The full InChI is InChI=1S/C21H26ClN3O6S/c1-16(17-2-4-18(22)5-3-17)31-15-20(26)14-23-10-12-24(13-11-23)32(29,30)21-8-6-19(7-9-21)25(27)28/h2-9,16,20,26H,10-15H2,1H3/t16-,20+/m1/s1.
What are the key properties of (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 483.97 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 51727678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).