1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine

C24H39ClN4O4S2 — CID 66754918

IUPAC1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC1CCCS(=O)(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C24H39ClN4O4S2/c1-20-6-3-9-23(25)24(20)35(32,33)29-12-4-7-22(29)8-5-19-34(30,31)28-17-15-27(16-18-28)21-10-13-26(2)14-11-21/h3,6,9,21-22H,4-5,7-8,10-19H2,1-2H3
InChIKeyFGVPSXHAGCNQLO-UHFFFAOYSA-N
MW547.19 g/mol
LogP2.62
Rot. Bonds8

About 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine

1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine (PubChem CID 66754918) has the molecular formula C24H39ClN4O4S2 and a molecular weight of 547.19 g/mol. Its IUPAC name is 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
PubChem CID66754918
Molecular FormulaC24H39ClN4O4S2
Molecular Weight547.19 g/mol
Exact Mass546.21
IUPAC Name1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC1CCCS(=O)(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C24H39ClN4O4S2/c1-20-6-3-9-23(25)24(20)35(32,33)29-12-4-7-22(29)8-5-19-34(30,31)28-17-15-27(16-18-28)21-10-13-26(2)14-11-21/h3,6,9,21-22H,4-5,7-8,10-19H2,1-2H3
InChIKeyFGVPSXHAGCNQLO-UHFFFAOYSA-N
XLogP2.62
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
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
1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
CID 46204662
1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
CID 66754332
(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 46203068
3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propan-1-ol
CID 59367770
3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 46202740
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
1-(2-chloro-6-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 59367764
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The IUPAC name of 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine (CID 66754918) is 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine.
What is the SMILES notation for 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The canonical SMILES for 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine is Cc1cccc(Cl)c1S(=O)(=O)N1CCCC1CCCS(=O)(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The InChIKey is FGVPSXHAGCNQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN4O4S2/c1-20-6-3-9-23(25)24(20)35(32,33)29-12-4-7-22(29)8-5-19-34(30,31)28-17-15-27(16-18-28)21-10-13-26(2)14-11-21/h3,6,9,21-22H,4-5,7-8,10-19H2,1-2H3.
What are the key properties of 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine has a molecular weight of 547.19 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 66754918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).