3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide

C21H27ClN2O3S2 — CID 71451455

IUPAC3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN2O3S2/c1-28-21-8-3-2-7-20(21)27-14-13-24-11-9-17(10-12-24)16-23-29(25,26)19-6-4-5-18(22)15-19/h2-8,15,17,23H,9-14,16H2,1H3
InChIKeyGOLNRSNUPWOWEJ-UHFFFAOYSA-N
MW455.05 g/mol
LogP4.13
Rot. Bonds9

About 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide

3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 71451455) has the molecular formula C21H27ClN2O3S2 and a molecular weight of 455.05 g/mol. Its IUPAC name is 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID71451455
Molecular FormulaC21H27ClN2O3S2
Molecular Weight455.05 g/mol
Exact Mass454.12
IUPAC Name3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN2O3S2/c1-28-21-8-3-2-7-20(21)27-14-13-24-11-9-17(10-12-24)16-23-29(25,26)19-6-4-5-18(22)15-19/h2-8,15,17,23H,9-14,16H2,1H3
InChIKeyGOLNRSNUPWOWEJ-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.05
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide (CID 71451455) is 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide is CSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is GOLNRSNUPWOWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S2/c1-28-21-8-3-2-7-20(21)27-14-13-24-11-9-17(10-12-24)16-23-29(25,26)19-6-4-5-18(22)15-19/h2-8,15,17,23H,9-14,16H2,1H3.
What are the key properties of 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 455.05 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71451455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).