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

C39H58N10O6S2 — CID 159056643

About 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

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 (PubChem CID 159056643) has the molecular formula C39H58N10O6S2 and a molecular weight of 827.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159056643
• Molecular Formula: C39H58N10O6S2
• Molecular Weight: 827.09 g/mol
• Exact Mass: 826.40
• IUPAC Name: 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
• SMILES: CC/N=C(\NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCCC2.CC/N=C(\NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CC2(C=N1)CCCCC2
• InChI: InChI=1S/C22H33N5O4S.C17H25N5O2S/c1-5-23-19(27-16-22(15-24-27)13-7-6-8-14-22)26-32(29,30)18-11-9-17(10-12-18)25-20(28)31-21(2,3)4;1-2-19-16(21-25(23,24)15-8-6-14(18)7-9-15)22-13-17(12-20-22)10-4-3-5-11-17/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,23,26)(H,25,28);6-9,12H,2-5,10-11,13,18H2,1H3,(H,19,21)
• InChIKey: JXYCWYNPAWMMLY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 212.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.09
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC/N=C(\NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCCC2.CC/N=C(\NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)N1CC2(C=N1)CCCCC2.

What is the InChIKey of 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?

The InChIKey is JXYCWYNPAWMMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4S.C17H25N5O2S/c1-5-23-19(27-16-22(15-24-27)13-7-6-8-14-22)26-32(29,30)18-11-9-17(10-12-18)25-20(28)31-21(2,3)4;1-2-19-16(21-25(23,24)15-8-6-14(18)7-9-15)22-13-17(12-20-22)10-4-3-5-11-17/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,23,26)(H,25,28);6-9,12H,2-5,10-11,13,18H2,1H3,(H,19,21).

What are the key properties of 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?

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 has a molecular weight of 827.09 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159056643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).