2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide

C24H30N4O5S — CID 138730437

IUPAC2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cncc(c2)CCCCNC(=O)C1=O
InChIInChI=1S/C24H30N4O5S/c1-16(2)21(28-34(32,33)19-9-4-3-5-10-19)23(30)27-20-13-18-12-17(14-25-15-18)8-6-7-11-26-24(31)22(20)29/h3-5,9-10,12,14-16,20-21,28H,6-8,11,13H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyQDRGWYIDWQVMLU-UHFFFAOYSA-N
MW486.59 g/mol
LogP1.13
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide (PubChem CID 138730437) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide
PubChem CID138730437
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cncc(c2)CCCCNC(=O)C1=O
InChIInChI=1S/C24H30N4O5S/c1-16(2)21(28-34(32,33)19-9-4-3-5-10-19)23(30)27-20-13-18-12-17(14-25-15-18)8-6-7-11-26-24(31)22(20)29/h3-5,9-10,12,14-16,20-21,28H,6-8,11,13H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyQDRGWYIDWQVMLU-UHFFFAOYSA-N
XLogP1.13
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[3,4-d]azonin-6-yl)-3-methylbutanamide
CID 138730646
2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide
CID 138730294
2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
CID 138730305
2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
CID 138730803
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
2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
CID 138730384
2-(benzenesulfonamido)-N-(3,4-dioxooxazinan-5-yl)-3-methylbutanamide
CID 138730114
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
2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide
CID 138731399
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide (CID 138730437) is 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cncc(c2)CCCCNC(=O)C1=O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide?
The InChIKey is QDRGWYIDWQVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-16(2)21(28-34(32,33)19-9-4-3-5-10-19)23(30)27-20-13-18-12-17(14-25-15-18)8-6-7-11-26-24(31)22(20)29/h3-5,9-10,12,14-16,20-21,28H,6-8,11,13H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide has a molecular weight of 486.59 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide is sourced from PubChem (CID 138730437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).