[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone

C29H35N3O3S — CID 22628206

IUPAC[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC1CC(C)CN(Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)C1
InChIInChI=1S/C29H35N3O3S/c1-22-17-23(2)20-30(19-22)21-24-7-9-26(10-8-24)29(33)31-13-15-32(16-14-31)36(34,35)28-12-11-25-5-3-4-6-27(25)18-28/h3-12,18,22-23H,13-17,19-21H2,1-2H3
InChIKeyRPOFRTGTHYFJMD-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.46
Rot. Bonds5

About [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone

[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 22628206) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID22628206
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC1CC(C)CN(Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)C1
InChIInChI=1S/C29H35N3O3S/c1-22-17-23(2)20-30(19-22)21-24-7-9-26(10-8-24)29(33)31-13-15-32(16-14-31)36(34,35)28-12-11-25-5-3-4-6-27(25)18-28/h3-12,18,22-23H,13-17,19-21H2,1-2H3
InChIKeyRPOFRTGTHYFJMD-UHFFFAOYSA-N
XLogP4.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
[4-[tert-butyl(ethyl)amino]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628059
(6-methyl-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148430
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
(2-chloro-4-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 32694457
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
(3-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 52693720
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55623150

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone (CID 22628206) is [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone is CC1CC(C)CN(Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)C1.
What is the InChIKey of [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is RPOFRTGTHYFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-22-17-23(2)20-30(19-22)21-24-7-9-26(10-8-24)29(33)31-13-15-32(16-14-31)36(34,35)28-12-11-25-5-3-4-6-27(25)18-28/h3-12,18,22-23H,13-17,19-21H2,1-2H3.
What are the key properties of [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone?
[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 505.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 22628206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).