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

C24H31N3O5S2 — CID 149341544

IUPACN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2cnsc2CCCCCNC(=O)C1=O
InChIInChI=1S/C24H31N3O5S2/c1-16(2)22(27-34(31,32)19-9-5-3-6-10-19)20(28)14-17-13-18-15-26-33-21(18)11-7-4-8-12-25-24(30)23(17)29/h3,5-6,9-10,15-17,22,27H,4,7-8,11-14H2,1-2H3,(H,25,30)
InChIKeyYEGWWHNDZGBQCW-UHFFFAOYSA-N
MW505.66 g/mol
LogP2.68
Rot. Bonds7

About 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

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 (PubChem CID 149341544) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID149341544
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC NameN-[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
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2cnsc2CCCCCNC(=O)C1=O
InChIInChI=1S/C24H31N3O5S2/c1-16(2)22(27-34(31,32)19-9-5-3-6-10-19)20(28)14-17-13-18-15-26-33-21(18)11-7-4-8-12-25-24(30)23(17)29/h3,5-6,9-10,15-17,22,27H,4,7-8,11-14H2,1-2H3,(H,25,30)
InChIKeyYEGWWHNDZGBQCW-UHFFFAOYSA-N
XLogP2.68
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.68
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2cnsc2CCCCCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is YEGWWHNDZGBQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-16(2)22(27-34(31,32)19-9-5-3-6-10-19)20(28)14-17-13-18-15-26-33-21(18)11-7-4-8-12-25-24(30)23(17)29/h3,5-6,9-10,15-17,22,27H,4,7-8,11-14H2,1-2H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 505.66 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).