N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

C23H31NO5S — CID 149343510

IUPACN-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CC2CCC(CCC(=O)C1=O)C2
InChIInChI=1S/C23H31NO5S/c1-15(2)22(24-30(28,29)19-6-4-3-5-7-19)21(26)14-18-13-17-9-8-16(12-17)10-11-20(25)23(18)27/h3-7,15-18,22,24H,8-14H2,1-2H3
InChIKeyYEQBFIPCJAVXIM-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.30
Rot. Bonds7

About N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (PubChem CID 149343510) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
PubChem CID149343510
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC NameN-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CC2CCC(CCC(=O)C1=O)C2
InChIInChI=1S/C23H31NO5S/c1-15(2)22(24-30(28,29)19-6-4-3-5-7-19)21(26)14-18-13-17-9-8-16(12-17)10-11-20(25)23(18)27/h3-7,15-18,22,24H,8-14H2,1-2H3
InChIKeyYEQBFIPCJAVXIM-UHFFFAOYSA-N
XLogP3.30
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (CID 149343510) is N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CC2CCC(CCC(=O)C1=O)C2.
What is the InChIKey of N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The InChIKey is YEQBFIPCJAVXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-15(2)22(24-30(28,29)19-6-4-3-5-7-19)21(26)14-18-13-17-9-8-16(12-17)10-11-20(25)23(18)27/h3-7,15-18,22,24H,8-14H2,1-2H3.
What are the key properties of N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 433.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dioxo-3-bicyclo[6.2.1]undecanyl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 149343510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).