5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione

C21H26N4O5S — CID 158479370

IUPAC5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione
SMILESCC(C)C(CS(=O)(=O)c1ccccc1)C(=O)CC1Cc2cnnn2CCNC(=O)C1=O
InChIInChI=1S/C21H26N4O5S/c1-14(2)18(13-31(29,30)17-6-4-3-5-7-17)19(26)11-15-10-16-12-23-24-25(16)9-8-22-21(28)20(15)27/h3-7,12,14-15,18H,8-11,13H2,1-2H3,(H,22,28)
InChIKeyHHIGFRTXSOTAQE-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.84
Rot. Bonds7

About 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione

5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione (PubChem CID 158479370) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione.

Molecular Properties

Compound Name5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione
PubChem CID158479370
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione
SMILESCC(C)C(CS(=O)(=O)c1ccccc1)C(=O)CC1Cc2cnnn2CCNC(=O)C1=O
InChIInChI=1S/C21H26N4O5S/c1-14(2)18(13-31(29,30)17-6-4-3-5-7-17)19(26)11-15-10-16-12-23-24-25(16)9-8-22-21(28)20(15)27/h3-7,12,14-15,18H,8-11,13H2,1-2H3,(H,22,28)
InChIKeyHHIGFRTXSOTAQE-UHFFFAOYSA-N
XLogP0.84
TPSA128.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-pyrazolo[1,5-d][1,4]diazonine-6,7-dione
CID 162134807
8-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonine-6,7-dione
CID 147123611
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-13-thia-6,14-diazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 149341544
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrotriazolo[1,5-a][1,5]diazecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730394
N-[1-(4,5-dioxo-1-oxa-6-azacycloundec-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 147333812
N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 149306185
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
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-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
CID 148738666
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
benzyl N-[1-(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 161223920

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione?
The IUPAC name of 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione (CID 158479370) is 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione.
What is the SMILES notation for 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione?
The canonical SMILES for 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione is CC(C)C(CS(=O)(=O)c1ccccc1)C(=O)CC1Cc2cnnn2CCNC(=O)C1=O.
What is the InChIKey of 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione?
The InChIKey is HHIGFRTXSOTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-14(2)18(13-31(29,30)17-6-4-3-5-7-17)19(26)11-15-10-16-12-23-24-25(16)9-8-22-21(28)20(15)27/h3-7,12,14-15,18H,8-11,13H2,1-2H3,(H,22,28).
What are the key properties of 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione?
5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione has a molecular weight of 446.53 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfonylmethyl)-4-methyl-2-oxopentyl]-5,8,9,10-tetrahydro-4H-triazolo[1,5-d][1,4]diazonine-6,7-dione is sourced from PubChem (CID 158479370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).