(4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane

C16H27N3O3S — CID 163659540

IUPAC(4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CC12CCCCC2
InChIInChI=1S/C16H27N3O3S/c1-3-22-11-14-9-19(12-16(14)7-5-4-6-8-16)23(20,21)15-10-18(2)13-17-15/h10,13-14H,3-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyITEQKHNQKHIHHP-AWEZNQCLSA-N
MW341.48 g/mol
LogP2.03
Rot. Bonds5

About (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane

(4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane (PubChem CID 163659540) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane
PubChem CID163659540
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name(4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CC12CCCCC2
InChIInChI=1S/C16H27N3O3S/c1-3-22-11-14-9-19(12-16(14)7-5-4-6-8-16)23(20,21)15-10-18(2)13-17-15/h10,13-14H,3-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyITEQKHNQKHIHHP-AWEZNQCLSA-N
XLogP2.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane?
The IUPAC name of (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane (CID 163659540) is (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane.
What is the SMILES notation for (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane?
The canonical SMILES for (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane is CCOC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)CC12CCCCC2.
What is the InChIKey of (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane?
The InChIKey is ITEQKHNQKHIHHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-3-22-11-14-9-19(12-16(14)7-5-4-6-8-16)23(20,21)15-10-18(2)13-17-15/h10,13-14H,3-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane?
(4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane has a molecular weight of 341.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(ethoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane is sourced from PubChem (CID 163659540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).