1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine

C27H40N4O4S2 — CID 46204662

IUPAC1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
SMILESCN1CCC(N2CCN(S(=O)(=O)CCC[C@H]3CCCN3S(=O)(=O)c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C27H40N4O4S2/c1-28-16-13-24(14-17-28)29-18-20-30(21-19-29)36(32,33)22-6-10-25-9-5-15-31(25)37(34,35)27-12-4-8-23-7-2-3-11-26(23)27/h2-4,7-8,11-12,24-25H,5-6,9-10,13-22H2,1H3/t25-/m1/s1
InChIKeySXGRUGKUVINLTJ-RUZDIDTESA-N
MW548.78 g/mol
LogP2.81
Rot. Bonds8

About 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine

1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine (PubChem CID 46204662) has the molecular formula C27H40N4O4S2 and a molecular weight of 548.78 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
PubChem CID46204662
Molecular FormulaC27H40N4O4S2
Molecular Weight548.78 g/mol
Exact Mass548.25
IUPAC Name1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
SMILESCN1CCC(N2CCN(S(=O)(=O)CCC[C@H]3CCCN3S(=O)(=O)c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C27H40N4O4S2/c1-28-16-13-24(14-17-28)29-18-20-30(21-19-29)36(32,33)22-6-10-25-9-5-15-31(25)37(34,35)27-12-4-8-23-7-2-3-11-26(23)27/h2-4,7-8,11-12,24-25H,5-6,9-10,13-22H2,1H3/t25-/m1/s1
InChIKeySXGRUGKUVINLTJ-RUZDIDTESA-N
XLogP2.81
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
CID 66754332
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
1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
CID 46205308
1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777
4-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 24945731
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142700020
3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 66754387
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367785

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine (CID 46204662) is 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine is CN1CCC(N2CCN(S(=O)(=O)CCC[C@H]3CCCN3S(=O)(=O)c3cccc4ccccc34)CC2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine?
The InChIKey is SXGRUGKUVINLTJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H40N4O4S2/c1-28-16-13-24(14-17-28)29-18-20-30(21-19-29)36(32,33)22-6-10-25-9-5-15-31(25)37(34,35)27-12-4-8-23-7-2-3-11-26(23)27/h2-4,7-8,11-12,24-25H,5-6,9-10,13-22H2,1H3/t25-/m1/s1.
What are the key properties of 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine?
1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine has a molecular weight of 548.78 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine is sourced from PubChem (CID 46204662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).