N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

C21H24N4O4S2 — CID 2699012

IUPACN-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C21H24N4O4S2/c1-3-25(4-2)31(27,28)15-10-8-14(9-11-15)24-18(26)12-29-20-19-16-6-5-7-17(16)30-21(19)23-13-22-20/h8-11,13H,3-7,12H2,1-2H3,(H,24,26)
InChIKeyZMCHXSIQARCEQY-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.23
Rot. Bonds8

About N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide

N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (PubChem CID 2699012) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
PubChem CID2699012
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C21H24N4O4S2/c1-3-25(4-2)31(27,28)15-10-8-14(9-11-15)24-18(26)12-29-20-19-16-6-5-7-17(16)30-21(19)23-13-22-20/h8-11,13H,3-7,12H2,1-2H3,(H,24,26)
InChIKeyZMCHXSIQARCEQY-UHFFFAOYSA-N
XLogP3.23
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 3595758
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776094
N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
CID 112783345
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776102
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 8709618
N-[4-(diethylsulfamoyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1013330
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 41091065

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide (CID 2699012) is N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCC4)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
The InChIKey is ZMCHXSIQARCEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-3-25(4-2)31(27,28)15-10-8-14(9-11-15)24-18(26)12-29-20-19-16-6-5-7-17(16)30-21(19)23-13-22-20/h8-11,13H,3-7,12H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide?
N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide has a molecular weight of 460.58 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide is sourced from PubChem (CID 2699012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).