1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine

C24H33N3O6S2 — CID 46088470

IUPAC1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cccc(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCCC(C)C4)ccc3OC)CC2)c1
InChIInChI=1S/C24H33N3O6S2/c1-19-6-5-11-27(18-19)35(30,31)22-9-10-24(33-3)23(17-22)25-12-14-26(15-13-25)34(28,29)21-8-4-7-20(16-21)32-2/h4,7-10,16-17,19H,5-6,11-15,18H2,1-3H3
InChIKeyXITUIUFMKPOSCX-UHFFFAOYSA-N
MW523.68 g/mol
LogP2.64
Rot. Bonds7

About 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine

1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine (PubChem CID 46088470) has the molecular formula C24H33N3O6S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
PubChem CID46088470
Molecular FormulaC24H33N3O6S2
Molecular Weight523.68 g/mol
Exact Mass523.18
IUPAC Name1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
SMILESCOc1cccc(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCCC(C)C4)ccc3OC)CC2)c1
InChIInChI=1S/C24H33N3O6S2/c1-19-6-5-11-27(18-19)35(30,31)22-9-10-24(33-3)23(17-22)25-12-14-26(15-13-25)34(28,29)21-8-4-7-20(16-21)32-2/h4,7-10,16-17,19H,5-6,11-15,18H2,1-3H3
InChIKeyXITUIUFMKPOSCX-UHFFFAOYSA-N
XLogP2.64
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46088285
2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
CID 92758505
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153
(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92769509
[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 92759758
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759775
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine (CID 46088470) is 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine is COc1cccc(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCCC(C)C4)ccc3OC)CC2)c1.
What is the InChIKey of 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
The InChIKey is XITUIUFMKPOSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S2/c1-19-6-5-11-27(18-19)35(30,31)22-9-10-24(33-3)23(17-22)25-12-14-26(15-13-25)34(28,29)21-8-4-7-20(16-21)32-2/h4,7-10,16-17,19H,5-6,11-15,18H2,1-3H3.
What are the key properties of 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine?
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine has a molecular weight of 523.68 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 46088470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).