[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C29H34N4O4S — CID 46068578

IUPAC[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C)nc3C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C29H34N4O4S/c1-22-11-12-27(29(34)32-19-17-31(18-20-32)24-7-6-8-25(21-24)37-2)28(30-22)23-13-15-33(16-14-23)38(35,36)26-9-4-3-5-10-26/h3-12,21,23H,13-20H2,1-2H3
InChIKeyKEJDVPNUTRLTEF-UHFFFAOYSA-N
MW534.68 g/mol
LogP3.93
Rot. Bonds6

About [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 46068578) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID46068578
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C)nc3C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C29H34N4O4S/c1-22-11-12-27(29(34)32-19-17-31(18-20-32)24-7-6-8-25(21-24)37-2)28(30-22)23-13-15-33(16-14-23)38(35,36)26-9-4-3-5-10-26/h3-12,21,23H,13-20H2,1-2H3
InChIKeyKEJDVPNUTRLTEF-UHFFFAOYSA-N
XLogP3.93
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867461
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38600840
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 46068533
[2-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 42868215
[4-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42867342
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38575216
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-N-(1-phenylethyl)pyridine-3-carboxamide
CID 42868185
1-[4-[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867222
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196

Frequently Asked Questions

What is the IUPAC name of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 46068578) is [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3ccc(C)nc3C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1.
What is the InChIKey of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is KEJDVPNUTRLTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-22-11-12-27(29(34)32-19-17-31(18-20-32)24-7-6-8-25(21-24)37-2)28(30-22)23-13-15-33(16-14-23)38(35,36)26-9-4-3-5-10-26/h3-12,21,23H,13-20H2,1-2H3.
What are the key properties of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 534.68 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46068578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).