1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one

C22H33N3O6S — CID 43066217

IUPAC1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(C(=O)C(C)C)C3)CC2)cc1OC
InChIInChI=1S/C22H33N3O6S/c1-16(2)21(26)24-9-5-6-17(15-24)22(27)23-10-12-25(13-11-23)32(28,29)18-7-8-19(30-3)20(14-18)31-4/h7-8,14,16-17H,5-6,9-13,15H2,1-4H3
InChIKeyNZJNEUNCGZCSBS-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.43
Rot. Bonds6

About 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one

1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 43066217) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID43066217
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(C(=O)C(C)C)C3)CC2)cc1OC
InChIInChI=1S/C22H33N3O6S/c1-16(2)21(26)24-9-5-6-17(15-24)22(27)23-10-12-25(13-11-23)32(28,29)18-7-8-19(30-3)20(14-18)31-4/h7-8,14,16-17H,5-6,9-13,15H2,1-4H3
InChIKeyNZJNEUNCGZCSBS-UHFFFAOYSA-N
XLogP1.43
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 7476989
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7476991
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2983595
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 4852873

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one (CID 43066217) is 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(C(=O)C(C)C)C3)CC2)cc1OC.
What is the InChIKey of 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is NZJNEUNCGZCSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-16(2)21(26)24-9-5-6-17(15-24)22(27)23-10-12-25(13-11-23)32(28,29)18-7-8-19(30-3)20(14-18)31-4/h7-8,14,16-17H,5-6,9-13,15H2,1-4H3.
What are the key properties of 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 467.59 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 43066217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).