1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C20H30N2O4S — CID 91910560

IUPAC1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCCc1ccccc1S(=O)(=O)N1CCC2(CC1)CN(C(C)=O)CC2COC
InChIInChI=1S/C20H30N2O4S/c1-4-17-7-5-6-8-19(17)27(24,25)22-11-9-20(10-12-22)15-21(16(2)23)13-18(20)14-26-3/h5-8,18H,4,9-15H2,1-3H3
InChIKeyZUELWCYVYHCOCV-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.14
Rot. Bonds5

About 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91910560) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91910560
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCCc1ccccc1S(=O)(=O)N1CCC2(CC1)CN(C(C)=O)CC2COC
InChIInChI=1S/C20H30N2O4S/c1-4-17-7-5-6-8-19(17)27(24,25)22-11-9-20(10-12-22)15-21(16(2)23)13-18(20)14-26-3/h5-8,18H,4,9-15H2,1-3H3
InChIKeyZUELWCYVYHCOCV-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91910560) is 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CCc1ccccc1S(=O)(=O)N1CCC2(CC1)CN(C(C)=O)CC2COC.
What is the InChIKey of 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is ZUELWCYVYHCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-4-17-7-5-6-8-19(17)27(24,25)22-11-9-20(10-12-22)15-21(16(2)23)13-18(20)14-26-3/h5-8,18H,4,9-15H2,1-3H3.
What are the key properties of 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 394.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-ethylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91910560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).