2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide

C21H29N3O5S — CID 138730384

IUPAC2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CC2CCC(CNC(=O)C1=O)C2
InChIInChI=1S/C21H29N3O5S/c1-13(2)18(24-30(28,29)16-6-4-3-5-7-16)20(26)23-17-11-14-8-9-15(10-14)12-22-21(27)19(17)25/h3-7,13-15,17-18,24H,8-12H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyNJAXNACRRFYBOH-UHFFFAOYSA-N
MW435.55 g/mol
LogP0.98
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide (PubChem CID 138730384) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
PubChem CID138730384
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CC2CCC(CNC(=O)C1=O)C2
InChIInChI=1S/C21H29N3O5S/c1-13(2)18(24-30(28,29)16-6-4-3-5-7-16)20(26)23-17-11-14-8-9-15(10-14)12-22-21(27)19(17)25/h3-7,13-15,17-18,24H,8-12H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyNJAXNACRRFYBOH-UHFFFAOYSA-N
XLogP0.98
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide (CID 138730384) is 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CC2CCC(CNC(=O)C1=O)C2.
What is the InChIKey of 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide?
The InChIKey is NJAXNACRRFYBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-13(2)18(24-30(28,29)16-6-4-3-5-7-16)20(26)23-17-11-14-8-9-15(10-14)12-22-21(27)19(17)25/h3-7,13-15,17-18,24H,8-12H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide has a molecular weight of 435.55 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide is sourced from PubChem (CID 138730384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).