11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C26H21N3O3S2 — CID 122286495

IUPAC11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)cc3c2N1CC3
InChIInChI=1S/C26H21N3O3S2/c30-24-11-8-19-14-22(15-20-12-13-29(24)25(19)20)34(31,32)28-21-9-6-17(7-10-21)23-16-33-26(27-23)18-4-2-1-3-5-18/h1-7,9-10,14-16,28H,8,11-13H2
InChIKeyVQWRQIUSVOIIPL-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.11
Rot. Bonds5

About 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122286495) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID122286495
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)cc3c2N1CC3
InChIInChI=1S/C26H21N3O3S2/c30-24-11-8-19-14-22(15-20-12-13-29(24)25(19)20)34(31,32)28-21-9-6-17(7-10-21)23-16-33-26(27-23)18-4-2-1-3-5-18/h1-7,9-10,14-16,28H,8,11-13H2
InChIKeyVQWRQIUSVOIIPL-UHFFFAOYSA-N
XLogP5.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-oxo-N-(2-phenoxypyrimidin-5-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122302529
4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzamide
CID 7526515
N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,2-oxazole-4-sulfonamide
CID 122286500
4-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 1203751
N-(4-ethoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526394
1-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
CID 17398125
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
N-(5-imidazo[1,2-a]pyridin-2-yl-2-methylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122283662
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
2-fluoro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286327
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686

Frequently Asked Questions

What is the IUPAC name of 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122286495) is 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc3)cc3c2N1CC3.
What is the InChIKey of 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is VQWRQIUSVOIIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c30-24-11-8-19-14-22(15-20-12-13-29(24)25(19)20)34(31,32)28-21-9-6-17(7-10-21)23-16-33-26(27-23)18-4-2-1-3-5-18/h1-7,9-10,14-16,28H,8,11-13H2.
What are the key properties of 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 487.61 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122286495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).