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

C22H13NO7S3 — CID 71520247

IUPAC5-(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
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)cc3cccc1c23
InChIInChI=1S/C22H13NO7S3/c24-21-16-8-4-5-13-11-14(12-17(20(13)16)22(25)30-21)23-33(28,29)19-10-9-18(31-19)32(26,27)15-6-2-1-3-7-15/h1-12,23H
InChIKeySEGASQFJPYASMO-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 71520247) has the molecular formula C22H13NO7S3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID71520247
Molecular FormulaC22H13NO7S3
Molecular Weight499.55 g/mol
Exact Mass498.99
IUPAC Name5-(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
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)cc3cccc1c23
InChIInChI=1S/C22H13NO7S3/c24-21-16-8-4-5-13-11-14(12-17(20(13)16)22(25)30-21)23-33(28,29)19-10-9-18(31-19)32(26,27)15-6-2-1-3-7-15/h1-12,23H
InChIKeySEGASQFJPYASMO-UHFFFAOYSA-N
XLogP3.85
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)cc3cccc1c23.
What is the InChIKey of 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?
The InChIKey is SEGASQFJPYASMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO7S3/c24-21-16-8-4-5-13-11-14(12-17(20(13)16)22(25)30-21)23-33(28,29)19-10-9-18(31-19)32(26,27)15-6-2-1-3-7-15/h1-12,23H.
What are the key properties of 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?
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 has a molecular weight of 499.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71520247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).