benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine

C30H38Cl2N2O7S2 — CID 86622716

IUPACbenzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
SMILESCc1c(OC2CCN(CC3CCNCC3)CC2)ccc(Cl)c1Cl.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C18H26Cl2N2O.2C6H6O3S/c1-13-17(3-2-16(19)18(13)20)23-15-6-10-22(11-7-15)12-14-4-8-21-9-5-14;2*7-10(8,9)6-4-2-1-3-5-6/h2-3,14-15,21H,4-12H2,1H3;2*1-5H,(H,7,8,9)
InChIKeyRWLKYSUFZFIGSB-UHFFFAOYSA-N
MW673.68 g/mol
LogP6.01
Rot. Bonds6

About benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine

benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine (PubChem CID 86622716) has the molecular formula C30H38Cl2N2O7S2 and a molecular weight of 673.68 g/mol. Its IUPAC name is benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine.

Molecular Properties

Compound Namebenzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
PubChem CID86622716
Molecular FormulaC30H38Cl2N2O7S2
Molecular Weight673.68 g/mol
Exact Mass672.15
IUPAC Namebenzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
SMILESCc1c(OC2CCN(CC3CCNCC3)CC2)ccc(Cl)c1Cl.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C18H26Cl2N2O.2C6H6O3S/c1-13-17(3-2-16(19)18(13)20)23-15-6-10-22(11-7-15)12-14-4-8-21-9-5-14;2*7-10(8,9)6-4-2-1-3-5-6/h2-3,14-15,21H,4-12H2,1H3;2*1-5H,(H,7,8,9)
InChIKeyRWLKYSUFZFIGSB-UHFFFAOYSA-N
XLogP6.01
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 69826614
N-(benzenesulfonyl)-4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidine-1-carboxamide
CID 17963143
N-(2-chlorophenyl)sulfonyl-4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidine-1-carboxamide
CID 17963156
N-(4-chlorophenyl)sulfonyl-4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidine-1-carboxamide
CID 17963190
4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 17963192
4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-N-(2-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 17963220
4-(3,4-dichloro-2-methylphenoxy)-N-(2-methylphenyl)sulfonyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxamide
CID 69826570
N-(2-chlorophenyl)sulfonyl-4-(3,4-dichloro-2-methylphenoxy)-1-piperidin-4-ylpiperidin-1-ium-1-carboxamide
CID 69826619
benzenesulfonic acid;(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 87075436
benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate
CID 87761782

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine?
The IUPAC name of benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine (CID 86622716) is benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine.
What is the SMILES notation for benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine?
The canonical SMILES for benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine is Cc1c(OC2CCN(CC3CCNCC3)CC2)ccc(Cl)c1Cl.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine?
The InChIKey is RWLKYSUFZFIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O.2C6H6O3S/c1-13-17(3-2-16(19)18(13)20)23-15-6-10-22(11-7-15)12-14-4-8-21-9-5-14;2*7-10(8,9)6-4-2-1-3-5-6/h2-3,14-15,21H,4-12H2,1H3;2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine?
benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine has a molecular weight of 673.68 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine is sourced from PubChem (CID 86622716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).