6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane

C22H26N2O3S — CID 164878088

IUPAC6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(-c2ccnc(N3CC4(COC4)C3)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2O3S/c25-28(26,19-4-2-1-3-5-19)20-8-6-17(7-9-20)18-10-11-23-21(12-18)24-13-22(14-24)15-27-16-22/h6-12,19H,1-5,13-16H2
InChIKeyWXAVOZAIGIUWFQ-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.69
Rot. Bonds4

About 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane

6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 164878088) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID164878088
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(-c2ccnc(N3CC4(COC4)C3)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H26N2O3S/c25-28(26,19-4-2-1-3-5-19)20-8-6-17(7-9-20)18-10-11-23-21(12-18)24-13-22(14-24)15-27-16-22/h6-12,19H,1-5,13-16H2
InChIKeyWXAVOZAIGIUWFQ-UHFFFAOYSA-N
XLogP3.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyclohexylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-yl)pyridine
CID 164878137
6-[4-(trifluoromethyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
CID 171326415
N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878015
N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878165
3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol
CID 164878139
4-cyclopropyl-9-[4-[4-(methylamino)quinolin-7-yl]phenyl]sulfonyl-1-oxa-4-azaspiro[5.5]undecan-3-one
CID 69094184
4-cycloheptylsulfonylbenzoic acid
CID 82925823
6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane
CID 86685334
N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 96996184
6-(5-deuteriopyrimidin-2-yl)-2-oxa-6-azaspiro[3.3]heptane
CID 175849262
3-(4-cyclohexylsulfonylphenyl)azetidine
CID 162745912
2-acetyl-5-(4-cyclohexylsulfonylphenyl)-N,3-dimethylimidazole-4-carboxamide
CID 135288158

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane (CID 164878088) is 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane is O=S(=O)(c1ccc(-c2ccnc(N3CC4(COC4)C3)c2)cc1)C1CCCCC1.
What is the InChIKey of 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is WXAVOZAIGIUWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-28(26,19-4-2-1-3-5-19)20-8-6-17(7-9-20)18-10-11-23-21(12-18)24-13-22(14-24)15-27-16-22/h6-12,19H,1-5,13-16H2.
What are the key properties of 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 398.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyclohexylsulfonylphenyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 164878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).