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

C16H21ClN4O3S — CID 56593933

IUPACN-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2
InChIInChI=1S/C16H21ClN4O3S/c1-2-18-15(20-25(22,23)14-5-3-4-13(17)10-14)21-12-16(11-19-21)6-8-24-9-7-16/h3-5,10-11H,2,6-9,12H2,1H3,(H,18,20)
InChIKeyXAOXBIDATUXSAL-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.09
Rot. Bonds3

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

N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide (PubChem CID 56593933) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
PubChem CID56593933
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2
InChIInChI=1S/C16H21ClN4O3S/c1-2-18-15(20-25(22,23)14-5-3-4-13(17)10-14)21-12-16(11-19-21)6-8-24-9-7-16/h3-5,10-11H,2,6-9,12H2,1H3,(H,18,20)
InChIKeyXAOXBIDATUXSAL-UHFFFAOYSA-N
XLogP2.09
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

CID 25056080
CID 25056080
CID 56593803
CID 56593803
CID 56593931
CID 56593931
CID 56593932
CID 56593932
CID 56593934
CID 56593934
CID 56595402
CID 56595402
CID 56595403
CID 56595403
CID 56595404
CID 56595404
CID 59339374
CID 59339374
CID 59365058
CID 59365058
CID 89060180
CID 89060180
CID 90147735
CID 90147735

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide (CID 56593933) is N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
The InChIKey is XAOXBIDATUXSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-2-18-15(20-25(22,23)14-5-3-4-13(17)10-14)21-12-16(11-19-21)6-8-24-9-7-16/h3-5,10-11H,2,6-9,12H2,1H3,(H,18,20).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide has a molecular weight of 384.89 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-N'-ethyl-8-oxa-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide is sourced from PubChem (CID 56593933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).