2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide

C22H28N4O5S2 — CID 138730803

IUPAC2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCc2nc(cs2)CCCNC(=O)C1=O
InChIInChI=1S/C22H28N4O5S2/c1-14(2)19(26-33(30,31)16-8-4-3-5-9-16)21(28)25-17-10-11-18-24-15(13-32-18)7-6-12-23-22(29)20(17)27/h3-5,8-9,13-14,17,19,26H,6-7,10-12H2,1-2H3,(H,23,29)(H,25,28)
InChIKeyMZFCIZPKTOBMKU-UHFFFAOYSA-N
MW492.62 g/mol
LogP1.20
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide (PubChem CID 138730803) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
PubChem CID138730803
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCc2nc(cs2)CCCNC(=O)C1=O
InChIInChI=1S/C22H28N4O5S2/c1-14(2)19(26-33(30,31)16-8-4-3-5-9-16)21(28)25-17-10-11-18-24-15(13-32-18)7-6-12-23-22(29)20(17)27/h3-5,8-9,13-14,17,19,26H,6-7,10-12H2,1-2H3,(H,23,29)(H,25,28)
InChIKeyMZFCIZPKTOBMKU-UHFFFAOYSA-N
XLogP1.20
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
CID 138730305
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
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-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
CID 138730384
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-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide
CID 138731399
2-(benzenesulfonamido)-N-(3,4-dioxooxazinan-5-yl)-3-methylbutanamide
CID 138730114
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-(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
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-(5,6-dioxo-13-oxa-4,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-7-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 152842821

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide?
The IUPAC name of 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) is 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCc2nc(cs2)CCCNC(=O)C1=O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide?
The InChIKey is MZFCIZPKTOBMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-14(2)19(26-33(30,31)16-8-4-3-5-9-16)21(28)25-17-10-11-18-24-15(13-32-18)7-6-12-23-22(29)20(17)27/h3-5,8-9,13-14,17,19,26H,6-7,10-12H2,1-2H3,(H,23,29)(H,25,28).
What are the key properties of 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide has a molecular weight of 492.62 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide is sourced from PubChem (CID 138730803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).