azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone

C20H30N2O4S — CID 35062852

IUPACazepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N2O4S/c1-2-26-18-7-9-19(10-8-18)27(24,25)22-15-11-17(12-16-22)20(23)21-13-5-3-4-6-14-21/h7-10,17H,2-6,11-16H2,1H3
InChIKeyCNXFVKOOAATVBW-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.89
Rot. Bonds5

About azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone

azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 35062852) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID35062852
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nameazepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N2O4S/c1-2-26-18-7-9-19(10-8-18)27(24,25)22-15-11-17(12-16-22)20(23)21-13-5-3-4-6-14-21/h7-10,17H,2-6,11-16H2,1H3
InChIKeyCNXFVKOOAATVBW-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 139005277
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 55673136
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 26947333
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108568605
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 31288933
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone (CID 35062852) is azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is CNXFVKOOAATVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-2-26-18-7-9-19(10-8-18)27(24,25)22-15-11-17(12-16-22)20(23)21-13-5-3-4-6-14-21/h7-10,17H,2-6,11-16H2,1H3.
What are the key properties of azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 35062852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).