2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide

C22H26N4O5S — CID 138730294

IUPAC2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cccnc2CCNC(=O)C1=O
InChIInChI=1S/C22H26N4O5S/c1-14(2)19(26-32(30,31)16-8-4-3-5-9-16)21(28)25-18-13-15-7-6-11-23-17(15)10-12-24-22(29)20(18)27/h3-9,11,14,18-19,26H,10,12-13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyZZGZIOCEBAUEDW-UHFFFAOYSA-N
MW458.54 g/mol
LogP0.35
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide (PubChem CID 138730294) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide
PubChem CID138730294
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cccnc2CCNC(=O)C1=O
InChIInChI=1S/C22H26N4O5S/c1-14(2)19(26-32(30,31)16-8-4-3-5-9-16)21(28)25-18-13-15-7-6-11-23-17(15)10-12-24-22(29)20(18)27/h3-9,11,14,18-19,26H,10,12-13H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyZZGZIOCEBAUEDW-UHFFFAOYSA-N
XLogP0.35
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide (CID 138730294) is 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cccnc2CCNC(=O)C1=O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide?
The InChIKey is ZZGZIOCEBAUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14(2)19(26-32(30,31)16-8-4-3-5-9-16)21(28)25-18-13-15-7-6-11-23-17(15)10-12-24-22(29)20(18)27/h3-9,11,14,18-19,26H,10,12-13H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide has a molecular weight of 458.54 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide is sourced from PubChem (CID 138730294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).