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

C23H29N3O6S — CID 160974917

IUPACN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCc2cnoc2CCCNC(=O)C1=O
InChIInChI=1S/C23H29N3O6S/c1-15(2)21(26-33(30,31)18-7-4-3-5-8-18)19(27)13-16-10-11-17-14-25-32-20(17)9-6-12-24-23(29)22(16)28/h3-5,7-8,14-16,21,26H,6,9-13H2,1-2H3,(H,24,29)
InChIKeySYSQGJLPKDYGTN-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.82
Rot. Bonds7

About 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

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 (PubChem CID 160974917) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID160974917
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCc2cnoc2CCCNC(=O)C1=O
InChIInChI=1S/C23H29N3O6S/c1-15(2)21(26-33(30,31)18-7-4-3-5-8-18)19(27)13-16-10-11-17-14-25-32-20(17)9-6-12-24-23(29)22(16)28/h3-5,7-8,14-16,21,26H,6,9-13H2,1-2H3,(H,24,29)
InChIKeySYSQGJLPKDYGTN-UHFFFAOYSA-N
XLogP1.82
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCc2cnoc2CCCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is SYSQGJLPKDYGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-15(2)21(26-33(30,31)18-7-4-3-5-8-18)19(27)13-16-10-11-17-14-25-32-20(17)9-6-12-24-23(29)22(16)28/h3-5,7-8,14-16,21,26H,6,9-13H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 475.57 g/mol, XLogP of 1.82, 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-14-oxa-5,13-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-8-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 160974917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).