1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane

C23H29NO2S — CID 11234463

IUPAC1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)C23CCCCCC3)cc1
InChIInChI=1S/C23H29NO2S/c1-19-11-13-21(14-12-19)27(25,26)24-18-15-22(20-9-5-4-6-10-20)23(24)16-7-2-3-8-17-23/h4-6,9-14,22H,2-3,7-8,15-18H2,1H3
InChIKeyWFQREEDPVZRTEY-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.27
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane

1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane (PubChem CID 11234463) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
PubChem CID11234463
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)C23CCCCCC3)cc1
InChIInChI=1S/C23H29NO2S/c1-19-11-13-21(14-12-19)27(25,26)24-18-15-22(20-9-5-4-6-10-20)23(24)16-7-2-3-8-17-23/h4-6,9-14,22H,2-3,7-8,15-18H2,1H3
InChIKeyWFQREEDPVZRTEY-UHFFFAOYSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
[(E)-4-[(5S,6S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.5]decan-6-yl]but-3-en-2-yl] formate
CID 102215260
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene
CID 155935594

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane (CID 11234463) is 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane is Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)C23CCCCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane?
The InChIKey is WFQREEDPVZRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-19-11-13-21(14-12-19)27(25,26)24-18-15-22(20-9-5-4-6-10-20)23(24)16-7-2-3-8-17-23/h4-6,9-14,22H,2-3,7-8,15-18H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane?
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane has a molecular weight of 383.56 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane is sourced from PubChem (CID 11234463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).