1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine

C25H35N3O7S2 — CID 98402108

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3OC)CC2)cc1OC
InChIInChI=1S/C25H35N3O7S2/c1-19-6-5-11-28(18-19)37(31,32)20-7-9-23(33-2)22(16-20)26-12-14-27(15-13-26)36(29,30)21-8-10-24(34-3)25(17-21)35-4/h7-10,16-17,19H,5-6,11-15,18H2,1-4H3/t19-/m1/s1
InChIKeyFTVIABZLLSQHOO-LJQANCHMSA-N
MW553.70 g/mol
LogP2.64
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine

1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine (PubChem CID 98402108) has the molecular formula C25H35N3O7S2 and a molecular weight of 553.70 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
PubChem CID98402108
Molecular FormulaC25H35N3O7S2
Molecular Weight553.70 g/mol
Exact Mass553.19
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3OC)CC2)cc1OC
InChIInChI=1S/C25H35N3O7S2/c1-19-6-5-11-28(18-19)37(31,32)20-7-9-23(33-2)22(16-20)26-12-14-27(15-13-26)36(29,30)21-8-10-24(34-3)25(17-21)35-4/h7-10,16-17,19H,5-6,11-15,18H2,1-4H3/t19-/m1/s1
InChIKeyFTVIABZLLSQHOO-LJQANCHMSA-N
XLogP2.64
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
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
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632
[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46088285
(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759775
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine (CID 98402108) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine is COc1ccc(S(=O)(=O)N2CCN(c3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3OC)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine?
The InChIKey is FTVIABZLLSQHOO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H35N3O7S2/c1-19-6-5-11-28(18-19)37(31,32)20-7-9-23(33-2)22(16-20)26-12-14-27(15-13-26)36(29,30)21-8-10-24(34-3)25(17-21)35-4/h7-10,16-17,19H,5-6,11-15,18H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine?
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine has a molecular weight of 553.70 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine is sourced from PubChem (CID 98402108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).