N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide

C23H30N6O2S — CID 58158703

IUPACN-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H30N6O2S/c1-2-25-22(27-32(30,31)21-10-8-20(24)9-11-21)29-18-23(17-26-29)12-14-28(15-13-23)16-19-6-4-3-5-7-19/h3-11,17H,2,12-16,18,24H2,1H3,(H,25,27)
InChIKeyXRCGHXFQCHZKQB-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.51
Rot. Bonds5

About N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide

N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide (PubChem CID 58158703) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
PubChem CID58158703
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC NameN-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H30N6O2S/c1-2-25-22(27-32(30,31)21-10-8-20(24)9-11-21)29-18-23(17-26-29)12-14-28(15-13-23)16-19-6-4-3-5-7-19/h3-11,17H,2,12-16,18,24H2,1H3,(H,25,27)
InChIKeyXRCGHXFQCHZKQB-UHFFFAOYSA-N
XLogP2.51
TPSA103.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

8-benzyl-N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158681
N-(3-aminophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 58158748
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'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158684
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
tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate
CID 66933465
N-(3-chlorophenyl)sulfonyl-N'-ethyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 59339487
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
CID 124566342
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate
CID 138391907

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The IUPAC name of N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide (CID 58158703) is N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide.
What is the SMILES notation for N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The canonical SMILES for N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide is CC/N=C(\NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The InChIKey is XRCGHXFQCHZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-2-25-22(27-32(30,31)21-10-8-20(24)9-11-21)29-18-23(17-26-29)12-14-28(15-13-23)16-19-6-4-3-5-7-19/h3-11,17H,2,12-16,18,24H2,1H3,(H,25,27).
What are the key properties of N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide has a molecular weight of 454.60 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide is sourced from PubChem (CID 58158703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).