1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine

C23H30ClNO4S2 — CID 58694767

IUPAC1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)CCC2CCN(CCC(Cl)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H30ClNO4S2/c1-30(26,27)21-7-9-22(10-8-21)31(28,29)18-14-19-11-15-25(16-12-19)17-13-23(24)20-5-3-2-4-6-20/h2-10,19,23H,11-18H2,1H3
InChIKeyBFTULQSBHLGVEU-UHFFFAOYSA-N
MW484.08 g/mol
LogP4.34
Rot. Bonds9

About 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine

1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine (PubChem CID 58694767) has the molecular formula C23H30ClNO4S2 and a molecular weight of 484.08 g/mol. Its IUPAC name is 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
PubChem CID58694767
Molecular FormulaC23H30ClNO4S2
Molecular Weight484.08 g/mol
Exact Mass483.13
IUPAC Name1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)CCC2CCN(CCC(Cl)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H30ClNO4S2/c1-30(26,27)21-7-9-22(10-8-21)31(28,29)18-14-19-11-15-25(16-12-19)17-13-23(24)20-5-3-2-4-6-20/h2-10,19,23H,11-18H2,1H3
InChIKeyBFTULQSBHLGVEU-UHFFFAOYSA-N
XLogP4.34
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.08
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 10054900
N-[1-[(3R)-3-chloro-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 58822451
methyl 2-[4-[2-[1-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]ethylsulfonyl]phenoxy]acetate
CID 91570403
4-[2-(benzenesulfonyl)ethyl]-1-propan-2-ylpiperidine
CID 18342648
1-(3-chloro-3-phenylpropyl)piperidine;hydrochloride
CID 67656037
N-[1-(3-chloro-3-phenylpropyl)piperidin-4-yl]-2-phenyl-N-propylsulfonylacetamide
CID 18442942
1-methylsulfonyl-4-[1-phenyl-3-[4-(3-phenylpropyl)piperidin-1-yl]propyl]piperazine
CID 10345208
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1-[1-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]urea
CID 59780714
1-benzyl-4-(3-chloro-3-phenylpropyl)piperazine;hydrochloride
CID 23723096
[1-[2-(4-tert-butylphenyl)sulfonylethyl]piperidin-4-yl]methanol
CID 111564963
N-[1-[3-(4-fluorophenyl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 91044067

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
The IUPAC name of 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine (CID 58694767) is 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine.
What is the SMILES notation for 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
The canonical SMILES for 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine is CS(=O)(=O)c1ccc(S(=O)(=O)CCC2CCN(CCC(Cl)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
The InChIKey is BFTULQSBHLGVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO4S2/c1-30(26,27)21-7-9-22(10-8-21)31(28,29)18-14-19-11-15-25(16-12-19)17-13-23(24)20-5-3-2-4-6-20/h2-10,19,23H,11-18H2,1H3.
What are the key properties of 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine?
1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine has a molecular weight of 484.08 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-phenylpropyl)-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 58694767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).