[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C29H32N4O5S — CID 143257584

IUPAC[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccnc4)CC3c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C29H32N4O5S/c1-20-5-6-21(2)26(14-20)31-10-12-32(13-11-31)29(34)25-18-33(39(35,36)23-4-3-9-30-16-23)17-24(25)22-7-8-27-28(15-22)38-19-37-27/h3-9,14-16,24-25H,10-13,17-19H2,1-2H3/t24?,25-/m1/s1
InChIKeyYYHVNKTZPRCFMY-WUBHUQEYSA-N
MW548.67 g/mol
LogP3.18
Rot. Bonds5

About [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 143257584) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID143257584
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccnc4)CC3c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C29H32N4O5S/c1-20-5-6-21(2)26(14-20)31-10-12-32(13-11-31)29(34)25-18-33(39(35,36)23-4-3-9-30-16-23)17-24(25)22-7-8-27-28(15-22)38-19-37-27/h3-9,14-16,24-25H,10-13,17-19H2,1-2H3/t24?,25-/m1/s1
InChIKeyYYHVNKTZPRCFMY-WUBHUQEYSA-N
XLogP3.18
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-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)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 143257575
[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
[(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
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[(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
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]methanone
CID 164556783
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 143257584) is [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4cccnc4)CC3c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is YYHVNKTZPRCFMY-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-20-5-6-21(2)26(14-20)31-10-12-32(13-11-31)29(34)25-18-33(39(35,36)23-4-3-9-30-16-23)17-24(25)22-7-8-27-28(15-22)38-19-37-27/h3-9,14-16,24-25H,10-13,17-19H2,1-2H3/t24?,25-/m1/s1.
What are the key properties of [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 548.67 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 143257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).