4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

C18H19ClN2O5S — CID 133390911

IUPAC4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCS(=O)(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19ClN2O5S/c1-27(24,25)14-6-7-16(17(12-14)21(22)23)20-10-8-13(9-11-20)26-18-5-3-2-4-15(18)19/h2-7,12-13H,8-11H2,1H3
InChIKeyLNLBPEAOKUZYSJ-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.70
Rot. Bonds5

About 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133390911) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133390911
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCS(=O)(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19ClN2O5S/c1-27(24,25)14-6-7-16(17(12-14)21(22)23)20-10-8-13(9-11-20)26-18-5-3-2-4-15(18)19/h2-7,12-13H,8-11H2,1H3
InChIKeyLNLBPEAOKUZYSJ-UHFFFAOYSA-N
XLogP3.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chlorophenoxy)-1-(2-nitrophenyl)piperidine
CID 133391038
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 25360970
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279380
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (CID 133390911) is 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is CS(=O)(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is LNLBPEAOKUZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-27(24,25)14-6-7-16(17(12-14)21(22)23)20-10-8-13(9-11-20)26-18-5-3-2-4-15(18)19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 410.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133390911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).