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

C22H13NO5S — CID 71520251

IUPACN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-sulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23
InChIInChI=1S/C22H13NO5S/c24-21-17-9-3-7-14-11-15(12-18(20(14)17)22(25)28-21)23-29(26,27)19-10-4-6-13-5-1-2-8-16(13)19/h1-12,23H
InChIKeyHKDOHRMWAKYZMM-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.10
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)naphthalene-1-sulfonamide

N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-sulfonamide (PubChem CID 71520251) has the molecular formula C22H13NO5S and a molecular weight of 403.42 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)naphthalene-1-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)naphthalene-1-sulfonamide
PubChem CID71520251
Molecular FormulaC22H13NO5S
Molecular Weight403.42 g/mol
Exact Mass403.05
IUPAC NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-sulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23
InChIInChI=1S/C22H13NO5S/c24-21-17-9-3-7-14-11-15(12-18(20(14)17)22(25)28-21)23-29(26,27)19-10-4-6-13-5-1-2-8-16(13)19/h1-12,23H
InChIKeyHKDOHRMWAKYZMM-UHFFFAOYSA-N
XLogP4.10
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-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)naphthalene-1-sulfonamide (CID 71520251) is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-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)naphthalene-1-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)naphthalene-1-sulfonamide is O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)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)naphthalene-1-sulfonamide?
The InChIKey is HKDOHRMWAKYZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO5S/c24-21-17-9-3-7-14-11-15(12-18(20(14)17)22(25)28-21)23-29(26,27)19-10-4-6-13-5-1-2-8-16(13)19/h1-12,23H.
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)naphthalene-1-sulfonamide?
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-sulfonamide has a molecular weight of 403.42 g/mol, XLogP of 4.10, 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-7-yl)naphthalene-1-sulfonamide is sourced from PubChem (CID 71520251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).