N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide

C20H23FN4O6S — CID 138730092

IUPACN-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1Cc2cnc(o2)CCNC(=O)C1=O
InChIInChI=1S/C20H23FN4O6S/c1-11(2)17(25-32(29,30)14-5-3-12(21)4-6-14)19(27)24-15-9-13-10-23-16(31-13)7-8-22-20(28)18(15)26/h3-6,10-11,15,17,25H,7-9H2,1-2H3,(H,22,28)(H,24,27)
InChIKeyLZPFECRHFFGUAD-UHFFFAOYSA-N
MW466.49 g/mol
LogP0.09
Rot. Bonds6

About N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide

N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 138730092) has the molecular formula C20H23FN4O6S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID138730092
Molecular FormulaC20H23FN4O6S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1Cc2cnc(o2)CCNC(=O)C1=O
InChIInChI=1S/C20H23FN4O6S/c1-11(2)17(25-32(29,30)14-5-3-12(21)4-6-14)19(27)24-15-9-13-10-23-16(31-13)7-8-22-20(28)18(15)26/h3-6,10-11,15,17,25H,7-9H2,1-2H3,(H,22,28)(H,24,27)
InChIKeyLZPFECRHFFGUAD-UHFFFAOYSA-N
XLogP0.09
TPSA147.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide with MolForge

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Related Compounds

2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[3,4-d]azonin-6-yl)-3-methylbutanamide
CID 138730646
2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide
CID 138730294
2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
CID 138730305
2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide
CID 138730437
2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide
CID 138731105
N-[1-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 148903420
N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide
CID 149043347
2-(benzenesulfonamido)-N-(3,4-dioxooxazinan-5-yl)-3-methylbutanamide
CID 138730114
2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
CID 138730803
2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
CID 138730384
N-(2,3-dioxopiperidin-4-yl)-3-methyl-2-[(5-pyridin-4-yl-1,3-oxazol-2-yl)amino]butanamide
CID 138730234
2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide
CID 138731399

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 138730092) is N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1Cc2cnc(o2)CCNC(=O)C1=O.
What is the InChIKey of N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is LZPFECRHFFGUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O6S/c1-11(2)17(25-32(29,30)14-5-3-12(21)4-6-14)19(27)24-15-9-13-10-23-16(31-13)7-8-22-20(28)18(15)26/h3-6,10-11,15,17,25H,7-9H2,1-2H3,(H,22,28)(H,24,27).
What are the key properties of N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide?
N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 466.49 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dioxo-12-oxa-4,11-diazabicyclo[7.2.1]dodeca-1(11),9-dien-7-yl)-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 138730092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).