1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine

C26H28Cl2N2O4S — CID 98403135

IUPAC1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
SMILESCOc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C26H28Cl2N2O4S/c1-33-24-7-3-5-21(17-24)26(34-19-20-4-2-6-23(28)16-20)18-29-12-14-30(15-13-29)35(31,32)25-10-8-22(27)9-11-25/h2-11,16-17,26H,12-15,18-19H2,1H3/t26-/m1/s1
InChIKeyGRVJGVZEMBOXCA-AREMUKBSSA-N
MW535.49 g/mol
LogP5.27
Rot. Bonds9

About 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine

1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine (PubChem CID 98403135) has the molecular formula C26H28Cl2N2O4S and a molecular weight of 535.49 g/mol. Its IUPAC name is 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
PubChem CID98403135
Molecular FormulaC26H28Cl2N2O4S
Molecular Weight535.49 g/mol
Exact Mass534.11
IUPAC Name1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
SMILESCOc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C26H28Cl2N2O4S/c1-33-24-7-3-5-21(17-24)26(34-19-20-4-2-6-23(28)16-20)18-29-12-14-30(15-13-29)35(31,32)25-10-8-22(27)9-11-25/h2-11,16-17,26H,12-15,18-19H2,1H3/t26-/m1/s1
InChIKeyGRVJGVZEMBOXCA-AREMUKBSSA-N
XLogP5.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 46099201
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 98408283
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 46092556
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 98403244
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
CID 98412848
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 92768528
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 46090387

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine (CID 98403135) is 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine is COc1cccc([C@@H](CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
The InChIKey is GRVJGVZEMBOXCA-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S/c1-33-24-7-3-5-21(17-24)26(34-19-20-4-2-6-23(28)16-20)18-29-12-14-30(15-13-29)35(31,32)25-10-8-22(27)9-11-25/h2-11,16-17,26H,12-15,18-19H2,1H3/t26-/m1/s1.
What are the key properties of 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine?
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine has a molecular weight of 535.49 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine is sourced from PubChem (CID 98403135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).