azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone

C25H37N3O5S — CID 45354498

IUPACazepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)C2)cc1
InChIInChI=1S/C25H37N3O5S/c1-33-22-8-10-23(11-9-22)34(31,32)28-16-6-7-21(19-28)25(30)27-17-12-20(13-18-27)24(29)26-14-4-2-3-5-15-26/h8-11,20-21H,2-7,12-19H2,1H3
InChIKeyBLUBNQIDZYHALD-UHFFFAOYSA-N
MW491.65 g/mol
LogP2.74
Rot. Bonds5

About azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 45354498) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
PubChem CID45354498
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Nameazepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)C2)cc1
InChIInChI=1S/C25H37N3O5S/c1-33-22-8-10-23(11-9-22)34(31,32)28-16-6-7-21(19-28)25(30)27-17-12-20(13-18-27)24(29)26-14-4-2-3-5-15-26/h8-11,20-21H,2-7,12-19H2,1H3
InChIKeyBLUBNQIDZYHALD-UHFFFAOYSA-N
XLogP2.74
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
[4-(2,6-dimethylphenoxy)piperidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 55803618
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone (CID 45354498) is azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)C2)cc1.
What is the InChIKey of azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is BLUBNQIDZYHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-33-22-8-10-23(11-9-22)34(31,32)28-16-6-7-21(19-28)25(30)27-17-12-20(13-18-27)24(29)26-14-4-2-3-5-15-26/h8-11,20-21H,2-7,12-19H2,1H3.
What are the key properties of azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 491.65 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 45354498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).