[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C25H31N3O3S — CID 55944324

IUPAC[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-21-11-13-23(14-12-21)32(30,31)28-16-6-10-24(28)25(29)27-19-17-26(18-20-27)15-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-14,24H,6,10,15-20H2,1H3/b9-5+/t24-/m0/s1
InChIKeyYRDPSBBBUAXGCB-LUAJHVPRSA-N
MW453.61 g/mol
LogP3.01
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 55944324) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID55944324
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-21-11-13-23(14-12-21)32(30,31)28-16-6-10-24(28)25(29)27-19-17-26(18-20-27)15-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-14,24H,6,10,15-20H2,1H3/b9-5+/t24-/m0/s1
InChIKeyYRDPSBBBUAXGCB-LUAJHVPRSA-N
XLogP3.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 60615861
tert-butyl 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110414432
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 55944324) is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is YRDPSBBBUAXGCB-LUAJHVPRSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-21-11-13-23(14-12-21)32(30,31)28-16-6-10-24(28)25(29)27-19-17-26(18-20-27)15-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-14,24H,6,10,15-20H2,1H3/b9-5+/t24-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 453.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55944324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).