4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide

C26H35N3O5S — CID 110074392

IUPAC4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCC(C)C(=O)N1CCCCCCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)Cc2ccccc21
InChIInChI=1S/C26H35N3O5S/c1-20(2)26(31)29-17-9-5-3-4-8-16-28(18-21-10-6-7-11-24(21)29)25(30)19-34-22-12-14-23(15-13-22)35(27,32)33/h6-7,10-15,20H,3-5,8-9,16-19H2,1-2H3,(H2,27,32,33)
InChIKeyUTGOSZZYBBUQLE-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.69
Rot. Bonds5

About 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide

4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide (PubChem CID 110074392) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide
PubChem CID110074392
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCC(C)C(=O)N1CCCCCCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)Cc2ccccc21
InChIInChI=1S/C26H35N3O5S/c1-20(2)26(31)29-17-9-5-3-4-8-16-28(18-21-10-6-7-11-24(21)29)25(30)19-34-22-12-14-23(15-13-22)35(27,32)33/h6-7,10-15,20H,3-5,8-9,16-19H2,1-2H3,(H2,27,32,33)
InChIKeyUTGOSZZYBBUQLE-UHFFFAOYSA-N
XLogP3.69
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
CID 133067228
1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386
1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110063741
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-phenylethyl)benzenesulfonamide
CID 2947715
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
CID 4213059
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide
CID 2214283
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 2438564

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide (CID 110074392) is 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide is CC(C)C(=O)N1CCCCCCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)Cc2ccccc21.
What is the InChIKey of 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide?
The InChIKey is UTGOSZZYBBUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-20(2)26(31)29-17-9-5-3-4-8-16-28(18-21-10-6-7-11-24(21)29)25(30)19-34-22-12-14-23(15-13-22)35(27,32)33/h6-7,10-15,20H,3-5,8-9,16-19H2,1-2H3,(H2,27,32,33).
What are the key properties of 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide?
4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide has a molecular weight of 501.65 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 110074392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).