3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline

C18H21ClN2O3S — CID 142522199

IUPAC3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
SMILESCS(=O)(=O)c1ccc(N2CCC(Oc3ccc(N)cc3Cl)CC2)cc1
InChIInChI=1S/C18H21ClN2O3S/c1-25(22,23)16-5-3-14(4-6-16)21-10-8-15(9-11-21)24-18-7-2-13(20)12-17(18)19/h2-7,12,15H,8-11,20H2,1H3
InChIKeyREGFOMLMJVNLAO-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.37
Rot. Bonds4

About 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline

3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline (PubChem CID 142522199) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
PubChem CID142522199
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
SMILESCS(=O)(=O)c1ccc(N2CCC(Oc3ccc(N)cc3Cl)CC2)cc1
InChIInChI=1S/C18H21ClN2O3S/c1-25(22,23)16-5-3-14(4-6-16)21-10-8-15(9-11-21)24-18-7-2-13(20)12-17(18)19/h2-7,12,15H,8-11,20H2,1H3
InChIKeyREGFOMLMJVNLAO-UHFFFAOYSA-N
XLogP3.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 137455260
3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
CID 137455065
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
3-fluoro-4-(1-phenylpiperidin-4-yl)oxyaniline
CID 137455233
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
CID 142522162
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
CID 142522061
4-[4-(4-methylphenoxy)piperidin-1-yl]benzenesulfonamide
CID 11393856
3-chloro-4-(4-ethylcyclohexyl)oxybenzenesulfonamide
CID 64748145
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
3-bromo-5-chloro-4-[1-(4-ethylphenyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridine-2-thione
CID 56639602

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline (CID 142522199) is 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline is CS(=O)(=O)c1ccc(N2CCC(Oc3ccc(N)cc3Cl)CC2)cc1.
What is the InChIKey of 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline?
The InChIKey is REGFOMLMJVNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-25(22,23)16-5-3-14(4-6-16)21-10-8-15(9-11-21)24-18-7-2-13(20)12-17(18)19/h2-7,12,15H,8-11,20H2,1H3.
What are the key properties of 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline?
3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline has a molecular weight of 380.90 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline is sourced from PubChem (CID 142522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).