2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide

C20H24N4O5S2 — CID 138730305

IUPAC2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2ncsc2CCNC(=O)C1=O
InChIInChI=1S/C20H24N4O5S2/c1-12(2)17(24-31(28,29)13-6-4-3-5-7-13)19(26)23-15-10-14-16(30-11-22-14)8-9-21-20(27)18(15)25/h3-7,11-12,15,17,24H,8-10H2,1-2H3,(H,21,27)(H,23,26)
InChIKeyYCZVYCRYKBAJAP-UHFFFAOYSA-N
MW464.57 g/mol
LogP0.41
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide (PubChem CID 138730305) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
PubChem CID138730305
Molecular FormulaC20H24N4O5S2
Molecular Weight464.57 g/mol
Exact Mass464.12
IUPAC Name2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2ncsc2CCNC(=O)C1=O
InChIInChI=1S/C20H24N4O5S2/c1-12(2)17(24-31(28,29)13-6-4-3-5-7-13)19(26)23-15-10-14-16(30-11-22-14)8-9-21-20(27)18(15)25/h3-7,11-12,15,17,24H,8-10H2,1-2H3,(H,21,27)(H,23,26)
InChIKeyYCZVYCRYKBAJAP-UHFFFAOYSA-N
XLogP0.41
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 50.41
H-Bond Donors ≤ 53
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 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide?
The IUPAC name of 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) is 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2ncsc2CCNC(=O)C1=O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide?
The InChIKey is YCZVYCRYKBAJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-12(2)17(24-31(28,29)13-6-4-3-5-7-13)19(26)23-15-10-14-16(30-11-22-14)8-9-21-20(27)18(15)25/h3-7,11-12,15,17,24H,8-10H2,1-2H3,(H,21,27)(H,23,26).
What are the key properties of 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide has a molecular weight of 464.57 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide is sourced from PubChem (CID 138730305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).