tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C21H29F3N2O4S — CID 72702890

IUPACtert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)C2C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O4S/c1-15-5-7-16(8-6-15)31(28,29)26-14-11-20(17(26)21(22,23)24)9-12-25(13-10-20)18(27)30-19(2,3)4/h5-8,17H,9-14H2,1-4H3
InChIKeyFUPAWMBAUWLBAV-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 72702890) has the molecular formula C21H29F3N2O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID72702890
Molecular FormulaC21H29F3N2O4S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Nametert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)C2C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O4S/c1-15-5-7-16(8-6-15)31(28,29)26-14-11-20(17(26)21(22,23)24)9-12-25(13-10-20)18(27)30-19(2,3)4/h5-8,17H,9-14H2,1-4H3
InChIKeyFUPAWMBAUWLBAV-UHFFFAOYSA-N
XLogP4.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

(1S,4S)-tert-butyl 5-(4-tert-butylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25192964
(1R,5S)-tert-butyl 3-(4-tert-butylphenylsulfonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 46880491
tert-Butyl 1-methyl-4-pentenyl((4-methylphenyl)sulfonyl)carbamate
CID 367947
Tert-butyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 2810477
tert-butyl (2S)-2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 16248402
1-Pyrrolidin-1-yl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 18171029
CID 134790649
CID 134790649
1-Pyrrolidin-1-yl-2-[4-[4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 162655079
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
CID 71656628
tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate
CID 132505850
tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 135027224
tert-Butyl 4-(2-tosylhydrazono)piperidine-1-carboxylate
CID 45926128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 72702890) is tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is Cc1ccc(S(=O)(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)C2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is FUPAWMBAUWLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O4S/c1-15-5-7-16(8-6-15)31(28,29)26-14-11-20(17(26)21(22,23)24)9-12-25(13-10-20)18(27)30-19(2,3)4/h5-8,17H,9-14H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 72702890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).