[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate

C24H31N3O4S — CID 24783884

IUPAC[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H31N3O4S/c1-19-8-10-22(11-9-19)32(29,30)27-14-12-26(13-15-27)23-17-25(18-24(23)31-20(2)28)16-21-6-4-3-5-7-21/h3-11,23-24H,12-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyOIQNUJBXXYFCBD-DNQXCXABSA-N
MW457.60 g/mol
LogP2.12
Rot. Bonds6

About [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate

[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate (PubChem CID 24783884) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
PubChem CID24783884
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H31N3O4S/c1-19-8-10-22(11-9-19)32(29,30)27-14-12-26(13-15-27)23-17-25(18-24(23)31-20(2)28)16-21-6-4-3-5-7-21/h3-11,23-24H,12-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyOIQNUJBXXYFCBD-DNQXCXABSA-N
XLogP2.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
CID 91176657
N-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108876723
3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
CID 10984666
(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
CID 68862832
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate (CID 24783884) is [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate?
The InChIKey is OIQNUJBXXYFCBD-DNQXCXABSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-19-8-10-22(11-9-19)32(29,30)27-14-12-26(13-15-27)23-17-25(18-24(23)31-20(2)28)16-21-6-4-3-5-7-21/h3-11,23-24H,12-18H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate?
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate has a molecular weight of 457.60 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 24783884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).