N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide

C18H27N5O2S — CID 58158684

IUPACN'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1ccc(NC)cc1)N1CC2(C=N1)CCCCC2
InChIInChI=1S/C18H27N5O2S/c1-3-20-17(23-14-18(13-21-23)11-5-4-6-12-18)22-26(24,25)16-9-7-15(19-2)8-10-16/h7-10,13,19H,3-6,11-12,14H2,1-2H3,(H,20,22)
InChIKeyUDUONEUEGFRSBS-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.63
Rot. Bonds4

About N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide

N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide (PubChem CID 58158684) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
PubChem CID58158684
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC NameN'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1ccc(NC)cc1)N1CC2(C=N1)CCCCC2
InChIInChI=1S/C18H27N5O2S/c1-3-20-17(23-14-18(13-21-23)11-5-4-6-12-18)22-26(24,25)16-9-7-15(19-2)8-10-16/h7-10,13,19H,3-6,11-12,14H2,1-2H3,(H,20,22)
InChIKeyUDUONEUEGFRSBS-UHFFFAOYSA-N
XLogP2.63
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
The IUPAC name of N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide (CID 58158684) is N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide.
What is the SMILES notation for N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
The canonical SMILES for N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide is CC/N=C(\NS(=O)(=O)c1ccc(NC)cc1)N1CC2(C=N1)CCCCC2.
What is the InChIKey of N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
The InChIKey is UDUONEUEGFRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-3-20-17(23-14-18(13-21-23)11-5-4-6-12-18)22-26(24,25)16-9-7-15(19-2)8-10-16/h7-10,13,19H,3-6,11-12,14H2,1-2H3,(H,20,22).
What are the key properties of N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide has a molecular weight of 377.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide is sourced from PubChem (CID 58158684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).