3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C27H28N4O5S — CID 20851841

IUPAC3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C(=O)N1
InChIInChI=1S/C27H28N4O5S/c1-17-6-11-24-22(14-17)23-16-27(2,36-24)31(26(33)30-23)20-5-3-4-19(15-20)25(32)29-13-12-18-7-9-21(10-8-18)37(28,34)35/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,29,32)(H,30,33)(H2,28,34,35)
InChIKeyUFIIJXJDIWNHHH-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.38
Rot. Bonds6

About 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 20851841) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID20851841
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C(=O)N1
InChIInChI=1S/C27H28N4O5S/c1-17-6-11-24-22(14-17)23-16-27(2,36-24)31(26(33)30-23)20-5-3-4-19(15-20)25(32)29-13-12-18-7-9-21(10-8-18)37(28,34)35/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,29,32)(H,30,33)(H2,28,34,35)
InChIKeyUFIIJXJDIWNHHH-UHFFFAOYSA-N
XLogP3.38
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzamide
CID 92657513
3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 92657515
3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 98188749
3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 156534449
3-[(9R)-9-methyl-11-oxo-8-thia-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 134691275
3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide
CID 156554956
(1R,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 15992364
3-pyrrol-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538652
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264

Frequently Asked Questions

What is the IUPAC name of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 20851841) is 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)C(=O)N1.
What is the InChIKey of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is UFIIJXJDIWNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-17-6-11-24-22(14-17)23-16-27(2,36-24)31(26(33)30-23)20-5-3-4-19(15-20)25(32)29-13-12-18-7-9-21(10-8-18)37(28,34)35/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,29,32)(H,30,33)(H2,28,34,35).
What are the key properties of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 520.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 20851841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).