[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone

C32H39N3O3S — CID 69401701

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
SMILESCCCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4cccc(C)c4C)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C32H39N3O3S/c1-4-9-26-14-16-28(17-15-26)39(37,38)35-22-29(27-11-6-5-7-12-27)30(23-35)32(36)34-20-18-33(19-21-34)31-13-8-10-24(2)25(31)3/h5-8,10-17,29-30H,4,9,18-23H2,1-3H3
InChIKeyTXNWDOZRODGEIE-UHFFFAOYSA-N
MW545.75 g/mol
LogP5.01
Rot. Bonds7

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 69401701) has the molecular formula C32H39N3O3S and a molecular weight of 545.75 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID69401701
Molecular FormulaC32H39N3O3S
Molecular Weight545.75 g/mol
Exact Mass545.27
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
SMILESCCCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4cccc(C)c4C)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C32H39N3O3S/c1-4-9-26-14-16-28(17-15-26)39(37,38)35-22-29(27-11-6-5-7-12-27)30(23-35)32(36)34-20-18-33(19-21-34)31-13-8-10-24(2)25(31)3/h5-8,10-17,29-30H,4,9,18-23H2,1-3H3
InChIKeyTXNWDOZRODGEIE-UHFFFAOYSA-N
XLogP5.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259305
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 59666133
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42904877
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 69377935
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone (CID 69401701) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone is CCCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4cccc(C)c4C)CC3)C(c3ccccc3)C2)cc1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is TXNWDOZRODGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3S/c1-4-9-26-14-16-28(17-15-26)39(37,38)35-22-29(27-11-6-5-7-12-27)30(23-35)32(36)34-20-18-33(19-21-34)31-13-8-10-24(2)25(31)3/h5-8,10-17,29-30H,4,9,18-23H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 545.75 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 69401701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).