[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone

C28H33N3O5S — CID 143257575

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
SMILESCOc1cccc(S(=O)(=O)N2CC(c3ccoc3)[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)c1
InChIInChI=1S/C28H33N3O5S/c1-20-7-8-21(2)27(15-20)29-10-12-30(13-11-29)28(32)26-18-31(17-25(26)22-9-14-36-19-22)37(33,34)24-6-4-5-23(16-24)35-3/h4-9,14-16,19,25-26H,10-13,17-18H2,1-3H3/t25?,26-/m1/s1
InChIKeyPGBGJTYEBFUKCU-FXDYGKIASA-N
MW523.66 g/mol
LogP3.66
Rot. Bonds6

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 143257575) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID143257575
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
SMILESCOc1cccc(S(=O)(=O)N2CC(c3ccoc3)[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)c1
InChIInChI=1S/C28H33N3O5S/c1-20-7-8-21(2)27(15-20)29-10-12-30(13-11-29)28(32)26-18-31(17-25(26)22-9-14-36-19-22)37(33,34)24-6-4-5-23(16-24)35-3/h4-9,14-16,19,25-26H,10-13,17-18H2,1-3H3/t25?,26-/m1/s1
InChIKeyPGBGJTYEBFUKCU-FXDYGKIASA-N
XLogP3.66
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[(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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 143257582
[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 143257584
[(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
[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666126
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone (CID 143257575) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone is COc1cccc(S(=O)(=O)N2CC(c3ccoc3)[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is PGBGJTYEBFUKCU-FXDYGKIASA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-20-7-8-21(2)27(15-20)29-10-12-30(13-11-29)28(32)26-18-31(17-25(26)22-9-14-36-19-22)37(33,34)24-6-4-5-23(16-24)35-3/h4-9,14-16,19,25-26H,10-13,17-18H2,1-3H3/t25?,26-/m1/s1.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 523.66 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 143257575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).