[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone

C30H35N3O4S — CID 59666153

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C30H35N3O4S/c1-22-12-13-23(2)29(18-22)31-14-16-32(17-15-31)30(34)28-21-33(20-27(28)24-8-5-4-6-9-24)38(35,36)26-11-7-10-25(19-26)37-3/h4-13,18-19,27-28H,14-17,20-21H2,1-3H3/t27-,28+/m0/s1
InChIKeyZJQDWNPBWRGJCG-WUFINQPMSA-N
MW533.69 g/mol
LogP4.07
Rot. Bonds6

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone (PubChem CID 59666153) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
PubChem CID59666153
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C30H35N3O4S/c1-22-12-13-23(2)29(18-22)31-14-16-32(17-15-31)30(34)28-21-33(20-27(28)24-8-5-4-6-9-24)38(35,36)26-11-7-10-25(19-26)37-3/h4-13,18-19,27-28H,14-17,20-21H2,1-3H3/t27-,28+/m0/s1
InChIKeyZJQDWNPBWRGJCG-WUFINQPMSA-N
XLogP4.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 143257575
[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 162322310
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 143257584
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 59666133
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666122
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 69401701
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone (CID 59666153) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone is COc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone?
The InChIKey is ZJQDWNPBWRGJCG-WUFINQPMSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-22-12-13-23(2)29(18-22)31-14-16-32(17-15-31)30(34)28-21-33(20-27(28)24-8-5-4-6-9-24)38(35,36)26-11-7-10-25(19-26)37-3/h4-13,18-19,27-28H,14-17,20-21H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone has a molecular weight of 533.69 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 59666153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).