[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C24H38N4O3S — CID 112799545

IUPAC[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1
InChIInChI=1S/C24H38N4O3S/c1-20-16-21(2)19-28(18-20)32(30,31)23-7-5-6-22(17-23)24(29)27-14-12-26(13-15-27)11-10-25-8-3-4-9-25/h5-7,17,20-21H,3-4,8-16,18-19H2,1-2H3
InChIKeyOOPOYCGVFUPZSH-UHFFFAOYSA-N
MW462.66 g/mol
LogP2.21
Rot. Bonds6

About [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112799545) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112799545
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1
InChIInChI=1S/C24H38N4O3S/c1-20-16-21(2)19-28(18-20)32(30,31)23-7-5-6-22(17-23)24(29)27-14-12-26(13-15-27)11-10-25-8-3-4-9-25/h5-7,17,20-21H,3-4,8-16,18-19H2,1-2H3
InChIKeyOOPOYCGVFUPZSH-UHFFFAOYSA-N
XLogP2.21
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559117
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30961290
[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 42919907
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685218
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112799545) is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1.
What is the InChIKey of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is OOPOYCGVFUPZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3S/c1-20-16-21(2)19-28(18-20)32(30,31)23-7-5-6-22(17-23)24(29)27-14-12-26(13-15-27)11-10-25-8-3-4-9-25/h5-7,17,20-21H,3-4,8-16,18-19H2,1-2H3.
What are the key properties of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 462.66 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112799545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).