(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

C27H29N3O4S — CID 28868788

IUPAC(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C27H29N3O4S/c1-20-10-12-22(13-11-20)35(32,33)30-16-14-29(15-17-30)18-21(31)19-34-28-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,21,31H,14-19H2,1H3/t21-/m1/s1
InChIKeyYUWBAEWDNPGPPB-OAQYLSRUSA-N
MW491.61 g/mol
LogP3.11
Rot. Bonds7

About (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol

(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 28868788) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID28868788
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C27H29N3O4S/c1-20-10-12-22(13-11-20)35(32,33)30-16-14-29(15-17-30)18-21(31)19-34-28-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,21,31H,14-19H2,1H3/t21-/m1/s1
InChIKeyYUWBAEWDNPGPPB-OAQYLSRUSA-N
XLogP3.11
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 16798753
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 2427595
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
1-(fluoren-9-ylideneamino)oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;oxalic acid
CID 18560646
1-(furan-2-ylmethoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 47005306
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-phenoxyphenoxy)propan-2-ol
CID 2962063
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazin-1-yl]propan-2-ol
CID 7730826
1-carbazol-9-yl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 3601395
1-(3,5-dimethylpiperidin-1-yl)-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 16896476
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 28868788) is (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is YUWBAEWDNPGPPB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-20-10-12-22(13-11-20)35(32,33)30-16-14-29(15-17-30)18-21(31)19-34-28-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,21,31H,14-19H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol?
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 491.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 28868788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).