[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C29H33N3O4S — CID 42826014

IUPAC[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccccc4C)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C29H33N3O4S/c1-22-8-6-7-11-28(22)30-16-18-31(19-17-30)29(33)27-21-32(20-26(27)23-9-4-3-5-10-23)37(34,35)25-14-12-24(36-2)13-15-25/h3-15,26-27H,16-21H2,1-2H3
InChIKeyPNGXHUYWFHINOY-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.76
Rot. Bonds6

About [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 42826014) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID42826014
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccccc4C)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C29H33N3O4S/c1-22-8-6-7-11-28(22)30-16-18-31(19-17-30)29(33)27-21-32(20-26(27)23-9-4-3-5-10-23)37(34,35)25-14-12-24(36-2)13-15-25/h3-15,26-27H,16-21H2,1-2H3
InChIKeyPNGXHUYWFHINOY-UHFFFAOYSA-N
XLogP3.76
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 59666133
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[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
cyclopropyl-[3-(4-methoxyphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 42680307
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[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-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 143257575
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 42826014) is [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccccc4C)CC3)C(c3ccccc3)C2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is PNGXHUYWFHINOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-22-8-6-7-11-28(22)30-16-18-31(19-17-30)29(33)27-21-32(20-26(27)23-9-4-3-5-10-23)37(34,35)25-14-12-24(36-2)13-15-25/h3-15,26-27H,16-21H2,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 519.67 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42826014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).