N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C18H25ClN4O4S — CID 90904867

IUPACN-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC2(C=C(C(=O)NCCc3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C18H25ClN4O4S/c1-22(2)28(25,26)23-11-8-18(9-12-23)13-16(21-27-18)17(24)20-10-7-14-3-5-15(19)6-4-14/h3-6,13,21H,7-12H2,1-2H3,(H,20,24)
InChIKeyDZCFPDGHVSUZNR-UHFFFAOYSA-N
MW428.94 g/mol
LogP1.06
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90904867) has the molecular formula C18H25ClN4O4S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90904867
Molecular FormulaC18H25ClN4O4S
Molecular Weight428.94 g/mol
Exact Mass428.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCN(C)S(=O)(=O)N1CCC2(C=C(C(=O)NCCc3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C18H25ClN4O4S/c1-22(2)28(25,26)23-11-8-18(9-12-23)13-16(21-27-18)17(24)20-10-7-14-3-5-15(19)6-4-14/h3-6,13,21H,7-12H2,1-2H3,(H,20,24)
InChIKeyDZCFPDGHVSUZNR-UHFFFAOYSA-N
XLogP1.06
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90795742
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
N-[(4-chlorophenyl)methyl]-8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90935306
Tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91241467
N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91267505
N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91316426
8-(dimethylsulfamoyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91323612

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90904867) is N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CN(C)S(=O)(=O)N1CCC2(C=C(C(=O)NCCc3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is DZCFPDGHVSUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O4S/c1-22(2)28(25,26)23-11-8-18(9-12-23)13-16(21-27-18)17(24)20-10-7-14-3-5-15(19)6-4-14/h3-6,13,21H,7-12H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90904867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).