(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane

C22H27NO4S — CID 164674840

IUPAC(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CC3(CCOCC3)O[C@](C)(c3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-18-8-10-20(11-9-18)28(24,25)23-16-21(2,19-6-4-3-5-7-19)27-22(17-23)12-14-26-15-13-22/h3-11H,12-17H2,1-2H3/t21-/m0/s1
InChIKeySUPOQFUOFAANQE-NRFANRHFSA-N
MW401.53 g/mol
LogP3.48
Rot. Bonds3

About (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane

(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 164674840) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID164674840
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CC3(CCOCC3)O[C@](C)(c3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-18-8-10-20(11-9-18)28(24,25)23-16-21(2,19-6-4-3-5-7-19)27-22(17-23)12-14-26-15-13-22/h3-11H,12-17H2,1-2H3/t21-/m0/s1
InChIKeySUPOQFUOFAANQE-NRFANRHFSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
CID 176730431
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane
CID 46214592
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane (CID 164674840) is (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)N2CC3(CCOCC3)O[C@](C)(c3ccccc3)C2)cc1.
What is the InChIKey of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is SUPOQFUOFAANQE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-18-8-10-20(11-9-18)28(24,25)23-16-21(2,19-6-4-3-5-7-19)27-22(17-23)12-14-26-15-13-22/h3-11H,12-17H2,1-2H3/t21-/m0/s1.
What are the key properties of (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane?
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 401.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 164674840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).