N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

C18H13NO3S2 — CID 7573626

IUPACN-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
SMILESO=C1Sc2ccc(S(=O)(=O)NCc3ccccc3)c3cccc1c23
InChIInChI=1S/C18H13NO3S2/c20-18-14-8-4-7-13-16(10-9-15(23-18)17(13)14)24(21,22)19-11-12-5-2-1-3-6-12/h1-10,19H,11H2
InChIKeyYBKFNXAQAWTGLI-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.56
Rot. Bonds4

About N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide (PubChem CID 7573626) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
PubChem CID7573626
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC NameN-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
SMILESO=C1Sc2ccc(S(=O)(=O)NCc3ccccc3)c3cccc1c23
InChIInChI=1S/C18H13NO3S2/c20-18-14-8-4-7-13-16(10-9-15(23-18)17(13)14)24(21,22)19-11-12-5-2-1-3-6-12/h1-10,19H,11H2
InChIKeyYBKFNXAQAWTGLI-UHFFFAOYSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid
CID 7573740
N-benzylnaphthalene-1-sulfonamide
CID 3844256
N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
CID 1188108
N-benzyl-5-hydroxynaphthalene-1-sulfonamide
CID 10171893
N-benzyl-4-hydroxynaphthalene-1-sulfonamide
CID 57096004
N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 118200173
1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 118200153
N-[[4-(dimethylamino)phenyl]methyl]naphthalene-1-sulfonamide
CID 3709466
N-benzyl-2-(ethylamino)benzenesulfonamide
CID 62148548
1-ethyl-N-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 90654880
N-benzyl-2-hydrazinylbenzenesulfonamide
CID 43454886
4-[(naphthalen-1-ylsulfonylamino)methyl]benzoic acid
CID 67120728

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The IUPAC name of N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide (CID 7573626) is N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide.
What is the SMILES notation for N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The canonical SMILES for N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide is O=C1Sc2ccc(S(=O)(=O)NCc3ccccc3)c3cccc1c23.
What is the InChIKey of N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The InChIKey is YBKFNXAQAWTGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S2/c20-18-14-8-4-7-13-16(10-9-15(23-18)17(13)14)24(21,22)19-11-12-5-2-1-3-6-12/h1-10,19H,11H2.
What are the key properties of N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide has a molecular weight of 355.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide is sourced from PubChem (CID 7573626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).