3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid

C66H100ClF2N11O17S5 — CID 158412832

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid
SMILESC.O=S(=O)(O)CCCN1CCN(c2ccc(Cl)cc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccc(F)cc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccccc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccccc2F)CC1.O=[N+]([O-])c1ccc(N2CCN(CCCS(=O)(=O)O)CC2)cc1
InChIInChI=1S/C13H19ClN2O3S.2C13H19FN2O3S.C13H19N3O5S.C13H20N2O3S.CH4/c2*14-12-2-4-13(5-3-12)16-9-7-15(8-10-16)6-1-11-20(17,18)19;14-12-4-1-2-5-13(12)16-9-7-15(8-10-16)6-3-11-20(17,18)19;17-16(18)13-4-2-12(3-5-13)15-9-7-14(8-10-15)6-1-11-22(19,20)21;16-19(17,18)12-4-7-14-8-10-15(11-9-14)13-5-2-1-3-6-13;/h2*2-5H,1,6-11H2,(H,17,18,19);1-2,4-5H,3,6-11H2,(H,17,18,19);2-5H,1,6-11H2,(H,19,20,21);1-3,5-6H,4,7-12H2,(H,16,17,18);1H4
InChIKeyGZNFABSVTACICW-UHFFFAOYSA-N
MW1553.37 g/mol
LogP6.91
Rot. Bonds26

About 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid

3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid (PubChem CID 158412832) has the molecular formula C66H100ClF2N11O17S5 and a molecular weight of 1553.37 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid
PubChem CID158412832
Molecular FormulaC66H100ClF2N11O17S5
Molecular Weight1553.37 g/mol
Exact Mass1551.56
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid
SMILESC.O=S(=O)(O)CCCN1CCN(c2ccc(Cl)cc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccc(F)cc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccccc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccccc2F)CC1.O=[N+]([O-])c1ccc(N2CCN(CCCS(=O)(=O)O)CC2)cc1
InChIInChI=1S/C13H19ClN2O3S.2C13H19FN2O3S.C13H19N3O5S.C13H20N2O3S.CH4/c2*14-12-2-4-13(5-3-12)16-9-7-15(8-10-16)6-1-11-20(17,18)19;14-12-4-1-2-5-13(12)16-9-7-15(8-10-16)6-3-11-20(17,18)19;17-16(18)13-4-2-12(3-5-13)15-9-7-14(8-10-15)6-1-11-22(19,20)21;16-19(17,18)12-4-7-14-8-10-15(11-9-14)13-5-2-1-3-6-13;/h2*2-5H,1,6-11H2,(H,17,18,19);1-2,4-5H,3,6-11H2,(H,17,18,19);2-5H,1,6-11H2,(H,19,20,21);1-3,5-6H,4,7-12H2,(H,16,17,18);1H4
InChIKeyGZNFABSVTACICW-UHFFFAOYSA-N
XLogP6.91
TPSA347.39 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.37
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid with MolForge

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Related Compounds

1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
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CID 42224976
3-[4-(2-cyanophenyl)piperazin-1-yl]propane-1-sulfonic acid
CID 54529486
3-(4-nitrophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 53357470
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 42389429
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 42390086
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid (CID 158412832) is 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid is C.O=S(=O)(O)CCCN1CCN(c2ccc(Cl)cc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccc(F)cc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccccc2)CC1.O=S(=O)(O)CCCN1CCN(c2ccccc2F)CC1.O=[N+]([O-])c1ccc(N2CCN(CCCS(=O)(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid?
The InChIKey is GZNFABSVTACICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S.2C13H19FN2O3S.C13H19N3O5S.C13H20N2O3S.CH4/c2*14-12-2-4-13(5-3-12)16-9-7-15(8-10-16)6-1-11-20(17,18)19;14-12-4-1-2-5-13(12)16-9-7-15(8-10-16)6-3-11-20(17,18)19;17-16(18)13-4-2-12(3-5-13)15-9-7-14(8-10-15)6-1-11-22(19,20)21;16-19(17,18)12-4-7-14-8-10-15(11-9-14)13-5-2-1-3-6-13;/h2*2-5H,1,6-11H2,(H,17,18,19);1-2,4-5H,3,6-11H2,(H,17,18,19);2-5H,1,6-11H2,(H,19,20,21);1-3,5-6H,4,7-12H2,(H,16,17,18);1H4.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid?
3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid has a molecular weight of 1553.37 g/mol, XLogP of 6.91, 26 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(2-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-[4-(4-fluorophenyl)piperazin-1-yl]propane-1-sulfonic acid;methane;3-[4-(4-nitrophenyl)piperazin-1-yl]propane-1-sulfonic acid;3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 158412832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).