[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone

C26H35N3O5S — CID 59666122

IUPAC[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
SMILESCOc1ccc(OC)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)C(C)C)C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C26H35N3O5S/c1-19(2)35(31,32)29-17-22(20-8-6-5-7-9-20)23(18-29)26(30)28-14-12-27(13-15-28)24-16-21(33-3)10-11-25(24)34-4/h5-11,16,19,22-23H,12-15,17-18H2,1-4H3/t22-,23+/m0/s1
InChIKeyZNEJTVUTPVGNEB-XZOQPEGZSA-N
MW501.65 g/mol
LogP2.81
Rot. Bonds7

About [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone

[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone (PubChem CID 59666122) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
PubChem CID59666122
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
SMILESCOc1ccc(OC)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)C(C)C)C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C26H35N3O5S/c1-19(2)35(31,32)29-17-22(20-8-6-5-7-9-20)23(18-29)26(30)28-14-12-27(13-15-28)24-16-21(33-3)10-11-25(24)34-4/h5-11,16,19,22-23H,12-15,17-18H2,1-4H3/t22-,23+/m0/s1
InChIKeyZNEJTVUTPVGNEB-XZOQPEGZSA-N
XLogP2.81
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 59666133
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
(2,6-dimethoxyphenyl)-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077809
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 42826267
cyclopentyl-[(3R,4S)-3-(3-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154961
cyclopropyl-[(3R,4S)-3-(2,5-dimethoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 93154682

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone (CID 59666122) is [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone is COc1ccc(OC)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)C(C)C)C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone?
The InChIKey is ZNEJTVUTPVGNEB-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-19(2)35(31,32)29-17-22(20-8-6-5-7-9-20)23(18-29)26(30)28-14-12-27(13-15-28)24-16-21(33-3)10-11-25(24)34-4/h5-11,16,19,22-23H,12-15,17-18H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone?
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone has a molecular weight of 501.65 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 59666122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).