(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane

C16H23NO4S — CID 97450738

IUPAC(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
SMILESCO[C@@H]1COC2(CCN(S(=O)(=O)c3cccc(C)c3)CC2)C1
InChIInChI=1S/C16H23NO4S/c1-13-4-3-5-15(10-13)22(18,19)17-8-6-16(7-9-17)11-14(20-2)12-21-16/h3-5,10,14H,6-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyAHUMSKSDZMFUMW-AWEZNQCLSA-N
MW325.43 g/mol
LogP1.95
Rot. Bonds3

About (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane

(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97450738) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
PubChem CID97450738
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
SMILESCO[C@@H]1COC2(CCN(S(=O)(=O)c3cccc(C)c3)CC2)C1
InChIInChI=1S/C16H23NO4S/c1-13-4-3-5-15(10-13)22(18,19)17-8-6-16(7-9-17)11-14(20-2)12-21-16/h3-5,10,14H,6-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyAHUMSKSDZMFUMW-AWEZNQCLSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(methoxymethyl)-2-methyl-8-(3-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 97482562
(3R)-3-(methoxymethyl)-8-(3-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decane
CID 97473995
8-cyclopropylsulfonyl-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 131653681
(3R)-3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 97450737
(8S)-2-(3-fluorophenyl)sulfonyl-8-methoxy-5-oxa-2-azaspiro[3.5]nonane
CID 124804203
(8S)-8-methoxy-2-(3-methoxyphenyl)sulfonyl-5-oxa-2-azaspiro[3.5]nonane
CID 124800923
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 63125722
(3S)-3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418757
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97423008

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane (CID 97450738) is (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane is CO[C@@H]1COC2(CCN(S(=O)(=O)c3cccc(C)c3)CC2)C1.
What is the InChIKey of (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is AHUMSKSDZMFUMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-4-3-5-15(10-13)22(18,19)17-8-6-16(7-9-17)11-14(20-2)12-21-16/h3-5,10,14H,6-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 325.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97450738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).