ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate

C21H25NO4S — CID 67155156

IUPACethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate
SMILESCCOC(=O)C1C2CCCCC(C2)N1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H25NO4S/c1-2-26-21(23)20-17-9-5-6-10-18(13-17)22(20)27(24,25)19-12-11-15-7-3-4-8-16(15)14-19/h3-4,7-8,11-12,14,17-18,20H,2,5-6,9-10,13H2,1H3
InChIKeyKCHMZNMLUXTACS-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.72
Rot. Bonds4

About ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate

ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate (PubChem CID 67155156) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate
PubChem CID67155156
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Nameethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate
SMILESCCOC(=O)C1C2CCCCC(C2)N1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H25NO4S/c1-2-26-21(23)20-17-9-5-6-10-18(13-17)22(20)27(24,25)19-12-11-15-7-3-4-8-16(15)14-19/h3-4,7-8,11-12,14,17-18,20H,2,5-6,9-10,13H2,1H3
InChIKeyKCHMZNMLUXTACS-UHFFFAOYSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86595840
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CID 86809334
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
CID 70236207
ethyl N-[3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 55644361
ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 59903361
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(5-methyl-1,2-oxazol-3-yl)methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 27543624

Frequently Asked Questions

What is the IUPAC name of ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate?
The IUPAC name of ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate (CID 67155156) is ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate.
What is the SMILES notation for ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate?
The canonical SMILES for ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate is CCOC(=O)C1C2CCCCC(C2)N1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate?
The InChIKey is KCHMZNMLUXTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-2-26-21(23)20-17-9-5-6-10-18(13-17)22(20)27(24,25)19-12-11-15-7-3-4-8-16(15)14-19/h3-4,7-8,11-12,14,17-18,20H,2,5-6,9-10,13H2,1H3.
What are the key properties of ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate?
ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-naphthalen-2-ylsulfonyl-7-azabicyclo[4.2.1]nonane-8-carboxylate is sourced from PubChem (CID 67155156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).