[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C20H32N3O5S+ — CID 7476991

IUPAC[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1
InChIInChI=1S/C20H31N3O5S/c1-4-21-10-12-22(13-11-21)20(24)16-6-5-9-23(15-16)29(25,26)17-7-8-18(27-2)19(14-17)28-3/h7-8,14,16H,4-6,9-13,15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyKYAAHZKAGBSQIY-INIZCTEOSA-O
MW426.56 g/mol
LogP-0.15
Rot. Bonds6

About [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7476991) has the molecular formula C20H32N3O5S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7476991
Molecular FormulaC20H32N3O5S+
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Name[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1
InChIInChI=1S/C20H31N3O5S/c1-4-21-10-12-22(13-11-21)20(24)16-6-5-9-23(15-16)29(25,26)17-7-8-18(27-2)19(14-17)28-3/h7-8,14,16H,4-6,9-13,15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyKYAAHZKAGBSQIY-INIZCTEOSA-O
XLogP-0.15
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 7476989
[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6978140
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2983595

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7476991) is [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)CC1.
What is the InChIKey of [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is KYAAHZKAGBSQIY-INIZCTEOSA-O. The full InChI is InChI=1S/C20H31N3O5S/c1-4-21-10-12-22(13-11-21)20(24)16-6-5-9-23(15-16)29(25,26)17-7-8-18(27-2)19(14-17)28-3/h7-8,14,16H,4-6,9-13,15H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 426.56 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7476991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).