tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate

C21H32N6O4S — CID 66933465

IUPACtert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate
SMILESCC/N=C(\NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CC2(C=N1)CCNCC2
InChIInChI=1S/C21H32N6O4S/c1-5-23-18(27-15-21(14-24-27)10-12-22-13-11-21)26-32(29,30)17-8-6-16(7-9-17)25-19(28)31-20(2,3)4/h6-9,14,22H,5,10-13,15H2,1-4H3,(H,23,26)(H,25,28)
InChIKeyHBTIENAYHFSTLU-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate

tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate (PubChem CID 66933465) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate
PubChem CID66933465
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC Nametert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate
SMILESCC/N=C(\NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CC2(C=N1)CCNCC2
InChIInChI=1S/C21H32N6O4S/c1-5-23-18(27-15-21(14-24-27)10-12-22-13-11-21)26-32(29,30)17-8-6-16(7-9-17)25-19(28)31-20(2,3)4/h6-9,14,22H,5,10-13,15H2,1-4H3,(H,23,26)(H,25,28)
InChIKeyHBTIENAYHFSTLU-UHFFFAOYSA-N
XLogP2.36
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide;tert-butyl N-[4-[[C-(2,3-diazaspiro[4.5]dec-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]carbamate
CID 159056643
N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158684
N-(3-aminophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 58158748
N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158703
N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol
CID 161479073
N-[4-[[(Z)-2-(2,3-diazaspiro[4.4]non-3-en-2-yl)-2-(ethylamino)ethenyl]sulfamoyl]phenyl]acetamide
CID 163870506
tert-butyl N-[4-(7-azaspiro[3.5]nonan-2-yloxy)phenyl]carbamate
CID 164578682
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
N-[4-(propylsulfamoyl)phenyl]-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120923921
[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate
CID 130408949
4-methyl-N-[4-(methylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 63121716
tert-butyl N-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]carbamate
CID 167742005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate (CID 66933465) is tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate is CC/N=C(\NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CC2(C=N1)CCNCC2.
What is the InChIKey of tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate?
The InChIKey is HBTIENAYHFSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-5-23-18(27-15-21(14-24-27)10-12-22-13-11-21)26-32(29,30)17-8-6-16(7-9-17)25-19(28)31-20(2,3)4/h6-9,14,22H,5,10-13,15H2,1-4H3,(H,23,26)(H,25,28).
What are the key properties of tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate?
tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate has a molecular weight of 464.59 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 66933465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).