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

C22H27N3O6S — CID 148903420

IUPACN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2ncc(o2)CCCNC(=O)C1=O
InChIInChI=1S/C22H27N3O6S/c1-14(2)20(25-32(29,30)17-8-4-3-5-9-17)18(26)11-15-12-19-24-13-16(31-19)7-6-10-23-22(28)21(15)27/h3-5,8-9,13-15,20,25H,6-7,10-12H2,1-2H3,(H,23,28)
InChIKeyPHFQZSJIVBKSLY-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.43
Rot. Bonds7

About 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

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 (PubChem CID 148903420) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID148903420
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2ncc(o2)CCCNC(=O)C1=O
InChIInChI=1S/C22H27N3O6S/c1-14(2)20(25-32(29,30)17-8-4-3-5-9-17)18(26)11-15-12-19-24-13-16(31-19)7-6-10-23-22(28)21(15)27/h3-5,8-9,13-15,20,25H,6-7,10-12H2,1-2H3,(H,23,28)
InChIKeyPHFQZSJIVBKSLY-UHFFFAOYSA-N
XLogP1.43
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl 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]carbamate
CID 147729123
N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 160755572
N-[1-(6,7-dioxo-14-oxa-5,13-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 160974917
N-[1-(4,5-dioxo-13-thia-6,14-diazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 149341544
N-[1-(6,7-dioxo-5,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 157049395
N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 147333812
N-[1-(5,6-dioxo-13-oxa-4,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-7-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 152842821
N-[(3S)-1-(2,3-dioxoazepan-4-yl)-4-methyl-2-oxopentan-3-yl]-4-fluorobenzenesulfonamide
CID 149043347
N-[1-(5,6-dioxo-13-thia-4,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-7-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 158437720
N-[1-(3,4-dioxooxazepan-5-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 148587281
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2ncc(o2)CCCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is PHFQZSJIVBKSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-14(2)20(25-32(29,30)17-8-4-3-5-9-17)18(26)11-15-12-19-24-13-16(31-19)7-6-10-23-22(28)21(15)27/h3-5,8-9,13-15,20,25H,6-7,10-12H2,1-2H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 461.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148903420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).