N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

C21H30N2O6S — CID 147333812

IUPACN-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1COCCCCCNC(=O)C1=O
InChIInChI=1S/C21H30N2O6S/c1-15(2)19(23-30(27,28)17-9-5-3-6-10-17)18(24)13-16-14-29-12-8-4-7-11-22-21(26)20(16)25/h3,5-6,9-10,15-16,19,23H,4,7-8,11-14H2,1-2H3,(H,22,26)
InChIKeyDCDVOLKTFUYCTE-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.45
Rot. Bonds7

About N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (PubChem CID 147333812) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
PubChem CID147333812
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC NameN-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1COCCCCCNC(=O)C1=O
InChIInChI=1S/C21H30N2O6S/c1-15(2)19(23-30(27,28)17-9-5-3-6-10-17)18(24)13-16-14-29-12-8-4-7-11-22-21(26)20(16)25/h3,5-6,9-10,15-16,19,23H,4,7-8,11-14H2,1-2H3,(H,22,26)
InChIKeyDCDVOLKTFUYCTE-UHFFFAOYSA-N
XLogP1.45
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (CID 147333812) is N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1COCCCCCNC(=O)C1=O.
What is the InChIKey of N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
The InChIKey is DCDVOLKTFUYCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-15(2)19(23-30(27,28)17-9-5-3-6-10-17)18(24)13-16-14-29-12-8-4-7-11-22-21(26)20(16)25/h3,5-6,9-10,15-16,19,23H,4,7-8,11-14H2,1-2H3,(H,22,26).
What are the key properties of N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?
N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 147333812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).