N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

C16H21ClN4O3S — CID 58158719

IUPACN-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C16H21ClN4O3S/c1-2-18-15(21-11-16(10-19-21)7-3-4-8-16)20-25(23,24)12-5-6-14(22)13(17)9-12/h5-6,9-10,22H,2-4,7-8,11H2,1H3,(H,18,20)
InChIKeyHUJIOLMFBKMOIZ-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.56
Rot. Bonds3

About N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (PubChem CID 58158719) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
PubChem CID58158719
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC NameN-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C16H21ClN4O3S/c1-2-18-15(21-11-16(10-19-21)7-3-4-8-16)20-25(23,24)12-5-6-14(22)13(17)9-12/h5-6,9-10,22H,2-4,7-8,11H2,1H3,(H,18,20)
InChIKeyHUJIOLMFBKMOIZ-UHFFFAOYSA-N
XLogP2.56
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-aminophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 58158748
N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158684
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-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 70251808
N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158703
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
acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide
CID 158647866
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-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane
CID 158964584
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-(furan-3-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 59339353
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (CID 58158719) is N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
The InChIKey is HUJIOLMFBKMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-2-18-15(21-11-16(10-19-21)7-3-4-8-16)20-25(23,24)12-5-6-14(22)13(17)9-12/h5-6,9-10,22H,2-4,7-8,11H2,1H3,(H,18,20).
What are the key properties of N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide has a molecular weight of 384.89 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is sourced from PubChem (CID 58158719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).