(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine

C22H28ClN3O3S — CID 164906304

IUPAC(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
SMILESO=S(=O)(c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1)C1CNC1
InChIInChI=1S/C22H28ClN3O3S/c23-18-3-1-2-17(12-18)8-10-26-11-9-25-19(15-26)16-29-20-4-6-21(7-5-20)30(27,28)22-13-24-14-22/h1-7,12,19,22,24-25H,8-11,13-16H2/t19-/m0/s1
InChIKeyKWJMAMPSNVJBBM-IBGZPJMESA-N
MW450.00 g/mol
LogP1.98
Rot. Bonds8

About (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine

(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine (PubChem CID 164906304) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
PubChem CID164906304
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
SMILESO=S(=O)(c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1)C1CNC1
InChIInChI=1S/C22H28ClN3O3S/c23-18-3-1-2-17(12-18)8-10-26-11-9-25-19(15-26)16-29-20-4-6-21(7-5-20)30(27,28)22-13-24-14-22/h1-7,12,19,22,24-25H,8-11,13-16H2/t19-/m0/s1
InChIKeyKWJMAMPSNVJBBM-IBGZPJMESA-N
XLogP1.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
[4-[2-(3-chlorophenyl)ethyl]piperazin-2-yl]methanol
CID 83730119
1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906298
3-[2-[(2R,4S)-4-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 164906194
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone
CID 172620293
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
CID 164906333
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
CID 164906267
3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane
CID 172620532

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine?
The IUPAC name of (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine (CID 164906304) is (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine.
What is the SMILES notation for (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine?
The canonical SMILES for (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine is O=S(=O)(c1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)CCN2)cc1)C1CNC1.
What is the InChIKey of (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine?
The InChIKey is KWJMAMPSNVJBBM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c23-18-3-1-2-17(12-18)8-10-26-11-9-25-19(15-26)16-29-20-4-6-21(7-5-20)30(27,28)22-13-24-14-22/h1-7,12,19,22,24-25H,8-11,13-16H2/t19-/m0/s1.
What are the key properties of (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine?
(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine has a molecular weight of 450.00 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine is sourced from PubChem (CID 164906304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).