N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide

C16H9NO5S2 — CID 44788432

IUPACN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23
InChIInChI=1S/C16H9NO5S2/c18-15-11-4-1-3-9-7-10(8-12(14(9)11)16(19)22-15)17-24(20,21)13-5-2-6-23-13/h1-8,17H
InChIKeyXWQZTNNHPINMCX-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.01
Rot. Bonds3

About N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide

N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide (PubChem CID 44788432) has the molecular formula C16H9NO5S2 and a molecular weight of 359.38 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-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide
PubChem CID44788432
Molecular FormulaC16H9NO5S2
Molecular Weight359.38 g/mol
Exact Mass358.99
IUPAC NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23
InChIInChI=1S/C16H9NO5S2/c18-15-11-4-1-3-9-7-10(8-12(14(9)11)16(19)22-15)17-24(20,21)13-5-2-6-23-13/h1-8,17H
InChIKeyXWQZTNNHPINMCX-UHFFFAOYSA-N
XLogP3.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide
CID 71520247
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]thiophene-2-sulfonamide
CID 113082486
N-(3-bromo-5-methylphenyl)thiophene-2-sulfonamide
CID 110604781
N-(3-amino-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide
CID 56973483
N-(1-methylindol-5-yl)thiophene-2-sulfonamide
CID 110867814
N-[3-(hydrazinecarbonyl)-5-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 2386135
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
N-(2,6-dimethylphenyl)thiophene-2-sulfonamide
CID 765837
N-[3-(5-methyl-2-oxo-3H-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
CID 77106135
N-(2-aminoquinazolin-6-yl)thiophene-2-sulfonamide;hydrochloride
CID 155537094
N-[(Z)-(3-oxoinden-1-ylidene)amino]-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
CID 6519249

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-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide (CID 44788432) is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide.
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-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide is O=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23.
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-7-yl)thiophene-2-sulfonamide?
The InChIKey is XWQZTNNHPINMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5S2/c18-15-11-4-1-3-9-7-10(8-12(14(9)11)16(19)22-15)17-24(20,21)13-5-2-6-23-13/h1-8,17H.
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-7-yl)thiophene-2-sulfonamide?
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)thiophene-2-sulfonamide has a molecular weight of 359.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 44788432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).