(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane

C20H28N4O2S — CID 97455008

IUPAC(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
SMILESCN1C[C@@H](c2ccccc2)CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1
InChIInChI=1S/C20H28N4O2S/c1-22-13-18(17-6-4-3-5-7-17)12-20(15-22)8-10-24(11-9-20)27(25,26)19-14-23(2)16-21-19/h3-7,14,16,18H,8-13,15H2,1-2H3/t18-/m0/s1
InChIKeyTYCDWYAQNGSMMP-SFHVURJKSA-N
MW388.54 g/mol
LogP2.31
Rot. Bonds3

About (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane

(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane (PubChem CID 97455008) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
PubChem CID97455008
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
SMILESCN1C[C@@H](c2ccccc2)CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1
InChIInChI=1S/C20H28N4O2S/c1-22-13-18(17-6-4-3-5-7-17)12-20(15-22)8-10-24(11-9-20)27(25,26)19-14-23(2)16-21-19/h3-7,14,16,18H,8-13,15H2,1-2H3/t18-/m0/s1
InChIKeyTYCDWYAQNGSMMP-SFHVURJKSA-N
XLogP2.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 72928821
5-methyl-4-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)sulfonyl]-1,2-oxazole
CID 72840168
(4R)-2-ethyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97130354
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639
[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-morpholin-4-ylmethanone
CID 97453778
(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 97444913
2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660489
3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene
CID 155984004
(5R)-2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97471958
1-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-methylsulfanylethanone
CID 72868702
6-[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-4-amine
CID 97132754
[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 97446177

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane (CID 97455008) is (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane is CN1C[C@@H](c2ccccc2)CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.
What is the InChIKey of (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is TYCDWYAQNGSMMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-22-13-18(17-6-4-3-5-7-17)12-20(15-22)8-10-24(11-9-20)27(25,26)19-14-23(2)16-21-19/h3-7,14,16,18H,8-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane?
(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 388.54 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97455008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).