benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

C33H40Cl2N2O6S — CID 87075436

IUPACbenzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C27H34Cl2N2O3.C6H6O3S/c1-19-25(8-7-23(28)26(19)29)34-22-11-13-30(14-12-22)18-21-9-15-31(16-10-21)24(27(32)33)17-20-5-3-2-4-6-20;7-10(8,9)6-4-2-1-3-5-6/h2-8,21-22,24H,9-18H2,1H3,(H,32,33);1-5H,(H,7,8,9)/t24-;/m0./s1
InChIKeyODISTIMFSUZJLS-JIDHJSLPSA-N
MW663.66 g/mol
LogP6.49
Rot. Bonds9

About benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid

benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 87075436) has the molecular formula C33H40Cl2N2O6S and a molecular weight of 663.66 g/mol. Its IUPAC name is benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
PubChem CID87075436
Molecular FormulaC33H40Cl2N2O6S
Molecular Weight663.66 g/mol
Exact Mass662.20
IUPAC Namebenzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C27H34Cl2N2O3.C6H6O3S/c1-19-25(8-7-23(28)26(19)29)34-22-11-13-30(14-12-22)18-21-9-15-31(16-10-21)24(27(32)33)17-20-5-3-2-4-6-20;7-10(8,9)6-4-2-1-3-5-6/h2-8,21-22,24H,9-18H2,1H3,(H,32,33);1-5H,(H,7,8,9)/t24-;/m0./s1
InChIKeyODISTIMFSUZJLS-JIDHJSLPSA-N
XLogP6.49
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 87075436) is benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is ODISTIMFSUZJLS-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3.C6H6O3S/c1-19-25(8-7-23(28)26(19)29)34-22-11-13-30(14-12-22)18-21-9-15-31(16-10-21)24(27(32)33)17-20-5-3-2-4-6-20;7-10(8,9)6-4-2-1-3-5-6/h2-8,21-22,24H,9-18H2,1H3,(H,32,33);1-5H,(H,7,8,9)/t24-;/m0./s1.
What are the key properties of benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 663.66 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 87075436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).