1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine

C26H44N4O5S2 — CID 59367777

IUPAC1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CCCS(=O)(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C26H44N4O5S2/c1-21-19-25(35-4)20-22(2)26(21)37(33,34)30-11-5-7-24(30)8-6-18-36(31,32)29-16-14-28(15-17-29)23-9-12-27(3)13-10-23/h19-20,23-24H,5-18H2,1-4H3/t24-/m1/s1
InChIKeyNORDMIQRMGUPNP-XMMPIXPASA-N
MW556.80 g/mol
LogP2.29
Rot. Bonds9

About 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine

1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine (PubChem CID 59367777) has the molecular formula C26H44N4O5S2 and a molecular weight of 556.80 g/mol. Its IUPAC name is 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
PubChem CID59367777
Molecular FormulaC26H44N4O5S2
Molecular Weight556.80 g/mol
Exact Mass556.28
IUPAC Name1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CCCS(=O)(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C26H44N4O5S2/c1-21-19-25(35-4)20-22(2)26(21)37(33,34)30-11-5-7-24(30)8-6-18-36(31,32)29-16-14-28(15-17-29)23-9-12-27(3)13-10-23/h19-20,23-24H,5-18H2,1-4H3/t24-/m1/s1
InChIKeyNORDMIQRMGUPNP-XMMPIXPASA-N
XLogP2.29
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.80
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
CID 46205308
1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 66754918
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
(1S,5R)-8-[1-[3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 68602953
1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
CID 46204662
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 46207218
1-cyclopropyl-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708600
1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
CID 66754332
2-ethyl-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
CID 25117246
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The IUPAC name of 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine (CID 59367777) is 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine.
What is the SMILES notation for 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The canonical SMILES for 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine is COc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CCCS(=O)(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1.
What is the InChIKey of 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The InChIKey is NORDMIQRMGUPNP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H44N4O5S2/c1-21-19-25(35-4)20-22(2)26(21)37(33,34)30-11-5-7-24(30)8-6-18-36(31,32)29-16-14-28(15-17-29)23-9-12-27(3)13-10-23/h19-20,23-24H,5-18H2,1-4H3/t24-/m1/s1.
What are the key properties of 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine has a molecular weight of 556.80 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 59367777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).