[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C22H31N3O5S — CID 55330142

IUPAC[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1
InChIInChI=1S/C22H31N3O5S/c1-17-6-2-3-10-25(17)31(28,29)19-8-4-7-18(16-19)21(26)23-11-13-24(14-12-23)22(27)20-9-5-15-30-20/h4,7-8,16-17,20H,2-3,5-6,9-15H2,1H3
InChIKeyWLCFWMHWVPYGIN-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.71
Rot. Bonds4

About [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 55330142) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID55330142
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCC1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1
InChIInChI=1S/C22H31N3O5S/c1-17-6-2-3-10-25(17)31(28,29)19-8-4-7-18(16-19)21(26)23-11-13-24(14-12-23)22(27)20-9-5-15-30-20/h4,7-8,16-17,20H,2-3,5-6,9-15H2,1H3
InChIKeyWLCFWMHWVPYGIN-UHFFFAOYSA-N
XLogP1.71
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119579874
N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330146
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
CID 40809123
(2R)-1-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119371631
N-ethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330190
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
[3-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-morpholin-4-ylmethanone
CID 110677156
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16617326
[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 47952525
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 55330142) is [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is CC1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1.
What is the InChIKey of [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is WLCFWMHWVPYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-17-6-2-3-10-25(17)31(28,29)19-8-4-7-18(16-19)21(26)23-11-13-24(14-12-23)22(27)20-9-5-15-30-20/h4,7-8,16-17,20H,2-3,5-6,9-15H2,1H3.
What are the key properties of [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 449.57 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 55330142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).