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

C23H29N3O5S2 — CID 158437720

IUPACN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCCc2cc(sn2)CCNC(=O)C1=O
InChIInChI=1S/C23H29N3O5S2/c1-15(2)21(26-33(30,31)19-9-4-3-5-10-19)20(27)13-16-7-6-8-17-14-18(32-25-17)11-12-24-23(29)22(16)28/h3-5,9-10,14-16,21,26H,6-8,11-13H2,1-2H3,(H,24,29)
InChIKeyHCKZZASOMXKMAN-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.29
Rot. Bonds7

About 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

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 (PubChem CID 158437720) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158437720
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC NameN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCCc2cc(sn2)CCNC(=O)C1=O
InChIInChI=1S/C23H29N3O5S2/c1-15(2)21(26-33(30,31)19-9-4-3-5-10-19)20(27)13-16-7-6-8-17-14-18(32-25-17)11-12-24-23(29)22(16)28/h3-5,9-10,14-16,21,26H,6-8,11-13H2,1-2H3,(H,24,29)
InChIKeyHCKZZASOMXKMAN-UHFFFAOYSA-N
XLogP2.29
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.29
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1CCCc2cc(sn2)CCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is HCKZZASOMXKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-15(2)21(26-33(30,31)19-9-4-3-5-10-19)20(27)13-16-7-6-8-17-14-18(32-25-17)11-12-24-23(29)22(16)28/h3-5,9-10,14-16,21,26H,6-8,11-13H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158437720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).