[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone

C28H33N3O4S — CID 46088285

IUPAC[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C28H33N3O4S/c1-21-7-6-14-31(20-21)36(33,34)23-12-13-27(35-2)26(19-23)29-15-17-30(18-16-29)28(32)25-11-5-9-22-8-3-4-10-24(22)25/h3-5,8-13,19,21H,6-7,14-18,20H2,1-2H3
InChIKeyJXPHUCSDRUYQOQ-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.23
Rot. Bonds5

About [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone

[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 46088285) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID46088285
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C28H33N3O4S/c1-21-7-6-14-31(20-21)36(33,34)23-12-13-27(35-2)26(19-23)29-15-17-30(18-16-29)28(32)25-11-5-9-22-8-3-4-10-24(22)25/h3-5,8-13,19,21H,6-7,14-18,20H2,1-2H3
InChIKeyJXPHUCSDRUYQOQ-UHFFFAOYSA-N
XLogP4.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
CID 92758505
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92769509
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632
(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759775
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 92759758
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153

Frequently Asked Questions

What is the IUPAC name of [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone (CID 46088285) is [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone is COc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is JXPHUCSDRUYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-21-7-6-14-31(20-21)36(33,34)23-12-13-27(35-2)26(19-23)29-15-17-30(18-16-29)28(32)25-11-5-9-22-8-3-4-10-24(22)25/h3-5,8-13,19,21H,6-7,14-18,20H2,1-2H3.
What are the key properties of [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone?
[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 507.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 46088285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).