tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

C19H25N3O4S — CID 156856759

IUPACtert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C19H25N3O4S/c1-18(2,3)26-17(23)21-13-19(14-21)8-10-22(11-9-19)27(24,25)16-6-4-15(12-20)5-7-16/h4-7H,8-11,13-14H2,1-3H3
InChIKeyKRAXZJCAYKFMSH-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 156856759) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID156856759
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nametert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C19H25N3O4S/c1-18(2,3)26-17(23)21-13-19(14-21)8-10-22(11-9-19)27(24,25)16-6-4-15(12-20)5-7-16/h4-7H,8-11,13-14H2,1-3H3
InChIKeyKRAXZJCAYKFMSH-UHFFFAOYSA-N
XLogP2.58
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-{[(4-cyanophenyl)sulfonyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
CID 2815494
Tert-butyl 4-(4-cyanobenzenesulfonyl)piperazine-1-carboxylate
CID 6736443
1,1-Dimethylethyl 4-cyano-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-piperidinecarboxylate
CID 86677055
Tert-butyl 4-[(4-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 52783443
2,6-Diazaspiro[3.3]heptane-2-carboxylic acid, 6-[(4-methylphenyl)sulfonyl]-, 1,1-dimethylethyl ester
CID 66833865
tert-butyl (3S)-3-cyano-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 96528728
tert-butyl (2R)-4-(2-cyano-5-fluorophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 58877916
Tert-butyl 4-[(5-cyano-2-fluorophenyl)sulfonyl]-1-piperazinecarboxylate
CID 59260698
Tert-butyl 2-(4-methylphenyl)sulfonyl-1-(trifluoromethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 72702890
Tert-butyl 2-[4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 153591869
Tert-butyl 7-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745543
tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 11349430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 156856759) is tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KRAXZJCAYKFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-18(2,3)26-17(23)21-13-19(14-21)8-10-22(11-9-19)27(24,25)16-6-4-15(12-20)5-7-16/h4-7H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 156856759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).