N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide

C19H13NO5S — CID 169371037

IUPACN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)C(=O)OC3=O)cc1
InChIInChI=1S/C19H13NO5S/c1-11-5-7-12(8-6-11)26(23,24)20-16-10-9-15-17-13(16)3-2-4-14(17)18(21)25-19(15)22/h2-10,20H,1H3
InChIKeyWTQLKZOZPVIFOH-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.26
Rot. Bonds3

About N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide

N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide (PubChem CID 169371037) has the molecular formula C19H13NO5S and a molecular weight of 367.38 g/mol. Its IUPAC name is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide
PubChem CID169371037
Molecular FormulaC19H13NO5S
Molecular Weight367.38 g/mol
Exact Mass367.05
IUPAC NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)C(=O)OC3=O)cc1
InChIInChI=1S/C19H13NO5S/c1-11-5-7-12(8-6-11)26(23,24)20-16-10-9-15-17-13(16)3-2-4-14(17)18(21)25-19(15)22/h2-10,20H,1H3
InChIKeyWTQLKZOZPVIFOH-UHFFFAOYSA-N
XLogP3.26
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
3-[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]benzoic acid
CID 118952599
4-methyl-N-[2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 101406239
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-chloro-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 1395662
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 6611008
N-(5-bromoquinolin-8-yl)-4-methylbenzenesulfonamide
CID 1380885
4-methyl-N-(9-oxo-10H-acridin-4-yl)benzenesulfonamide
CID 169372936
N-(1H-indazol-4-yl)-4-methylbenzenesulfonamide
CID 53356006
N-(3-chloro-2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 169370534
N-(2-formyl-3-methylphenyl)-4-methylbenzenesulfonamide
CID 132937124

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide (CID 169371037) is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)C(=O)OC3=O)cc1.
What is the InChIKey of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide?
The InChIKey is WTQLKZOZPVIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5S/c1-11-5-7-12(8-6-11)26(23,24)20-16-10-9-15-17-13(16)3-2-4-14(17)18(21)25-19(15)22/h2-10,20H,1H3.
What are the key properties of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide?
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide has a molecular weight of 367.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169371037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).