N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

C20H28N2O6S — CID 158405748

IUPACN-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1OCCCCNC(=O)C1=O
InChIInChI=1S/C20H28N2O6S/c1-14(2)12-16(22-29(26,27)15-8-4-3-5-9-15)17(23)13-18-19(24)20(25)21-10-6-7-11-28-18/h3-5,8-9,14,16,18,22H,6-7,10-13H2,1-2H3,(H,21,25)
InChIKeyGYRAYBNPJCDZRV-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.20
Rot. Bonds8

About N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (PubChem CID 158405748) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
PubChem CID158405748
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC NameN-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1OCCCCNC(=O)C1=O
InChIInChI=1S/C20H28N2O6S/c1-14(2)12-16(22-29(26,27)15-8-4-3-5-9-15)17(23)13-18-19(24)20(25)21-10-6-7-11-28-18/h3-5,8-9,14,16,18,22H,6-7,10-13H2,1-2H3,(H,21,25)
InChIKeyGYRAYBNPJCDZRV-UHFFFAOYSA-N
XLogP1.20
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 160991586
N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 149306185
N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 148738666
N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 147333812
(2S)-2-(benzenesulfonamido)-N-[(3S)-2-hydroxyoxan-3-yl]-4-methylpentanamide
CID 139726517
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
2-(benzenesulfonamido)-4-methyl-N-(2-oxooxolan-3-yl)pentanamide
CID 22444783
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-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-(3,4-dioxooxazepan-5-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 148587281
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-(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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (CID 158405748) is N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1OCCCCNC(=O)C1=O.
What is the InChIKey of N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The InChIKey is GYRAYBNPJCDZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-14(2)12-16(22-29(26,27)15-8-4-3-5-9-15)17(23)13-18-19(24)20(25)21-10-6-7-11-28-18/h3-5,8-9,14,16,18,22H,6-7,10-13H2,1-2H3,(H,21,25).
What are the key properties of N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide has a molecular weight of 424.52 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dioxo-1,5-oxazonan-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is sourced from PubChem (CID 158405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).