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

C16H22ClN5O2S — CID 56593934

IUPACN-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIInChI=1S/C16H22ClN5O2S/c1-2-19-15(21-25(23,24)14-5-3-4-13(17)10-14)22-12-16(11-20-22)6-8-18-9-7-16/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,19,21)
InChIKeyXEWOFIPWWSYNAY-UHFFFAOYSA-N
MW383.91 g/mol
LogP1.67
Rot. Bonds3

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

N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide (PubChem CID 56593934) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
PubChem CID56593934
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIInChI=1S/C16H22ClN5O2S/c1-2-19-15(21-25(23,24)14-5-3-4-13(17)10-14)22-12-16(11-20-22)6-8-18-9-7-16/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,19,21)
InChIKeyXEWOFIPWWSYNAY-UHFFFAOYSA-N
XLogP1.67
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 51.67
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-(2-Chlorobenzene-1-sulfonyl)-N',4-diethyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 24855787
3-Chloro-n-[(4,4-dimethyl-4,5-dihydro-pyrazol-1-yl)-ethylamino-methylene]-benzenesulfonamide
CID 25056080
N-(3,5-dichlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593642
N-(2,5-dichlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593643
N-(3-chloro-2-fluorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56593645
N-(3-chlorophenyl)sulfonyl-N',4,4-triethyl-3H-pyrazole-2-carboximidamide
CID 56593803
N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 56593931
N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 56593932
N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 56593933
N-(3-chlorophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595402
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-propyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595403
N-(3-chlorophenyl)sulfonyl-4-ethyl-N'-methyl-3,4-dihydropyrazole-2-carboximidamide
CID 56595404

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide (CID 56593934) is N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide is CC/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The InChIKey is XEWOFIPWWSYNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-2-19-15(21-25(23,24)14-5-3-4-13(17)10-14)22-12-16(11-20-22)6-8-18-9-7-16/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,19,21).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide has a molecular weight of 383.91 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide is sourced from PubChem (CID 56593934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).