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

C24H39ClN4O4S2 — CID 46204353

IUPAC1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H]1CCCS(=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/t22-/m1/s1
InChIKeyFGVPSXHAGCNQLO-JOCHJYFZSA-N
MW547.19 g/mol
LogP2.62
Rot. Bonds8

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

1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine (PubChem CID 46204353) has the molecular formula C24H39ClN4O4S2 and a molecular weight of 547.19 g/mol. Its IUPAC name is 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
PubChem CID46204353
Molecular FormulaC24H39ClN4O4S2
Molecular Weight547.19 g/mol
Exact Mass546.21
IUPAC Name1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H]1CCCS(=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/t22-/m1/s1
InChIKeyFGVPSXHAGCNQLO-JOCHJYFZSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The IUPAC name of 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine (CID 46204353) is 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine.
What is the SMILES notation for 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The canonical SMILES for 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine is Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@@H]1CCCS(=O)(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
The InChIKey is FGVPSXHAGCNQLO-JOCHJYFZSA-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/t22-/m1/s1.
What are the key properties of 1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine?
1-[3-[(2R)-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-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 46204353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).