1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine

C16H22ClFN2O3S — CID 167853248

IUPAC1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine
SMILESO=S(=O)(c1cc(F)cc(Cl)c1)N1CCC(COC2CCNC2)CC1
InChIInChI=1S/C16H22ClFN2O3S/c17-13-7-14(18)9-16(8-13)24(21,22)20-5-2-12(3-6-20)11-23-15-1-4-19-10-15/h7-9,12,15,19H,1-6,10-11H2
InChIKeyLZZQMHRCDKUDJV-UHFFFAOYSA-N
MW376.88 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine

1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine (PubChem CID 167853248) has the molecular formula C16H22ClFN2O3S and a molecular weight of 376.88 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine
PubChem CID167853248
Molecular FormulaC16H22ClFN2O3S
Molecular Weight376.88 g/mol
Exact Mass376.10
IUPAC Name1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine
SMILESO=S(=O)(c1cc(F)cc(Cl)c1)N1CCC(COC2CCNC2)CC1
InChIInChI=1S/C16H22ClFN2O3S/c17-13-7-14(18)9-16(8-13)24(21,22)20-5-2-12(3-6-20)11-23-15-1-4-19-10-15/h7-9,12,15,19H,1-6,10-11H2
InChIKeyLZZQMHRCDKUDJV-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine (CID 167853248) is 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine is O=S(=O)(c1cc(F)cc(Cl)c1)N1CCC(COC2CCNC2)CC1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine?
The InChIKey is LZZQMHRCDKUDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O3S/c17-13-7-14(18)9-16(8-13)24(21,22)20-5-2-12(3-6-20)11-23-15-1-4-19-10-15/h7-9,12,15,19H,1-6,10-11H2.
What are the key properties of 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine?
1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine has a molecular weight of 376.88 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)sulfonyl-4-(pyrrolidin-3-yloxymethyl)piperidine is sourced from PubChem (CID 167853248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).