2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide

C17H22N4O5S2 — CID 91814561

IUPAC2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC(S(=O)(=O)c3nccn3C)C2)c1
InChIInChI=1S/C17H22N4O5S2/c1-12-4-5-13(2)15(8-12)28(25,26)19-9-16(22)21-10-14(11-21)27(23,24)17-18-6-7-20(17)3/h4-8,14,19H,9-11H2,1-3H3
InChIKeyDASHUAHIXFCJLG-UHFFFAOYSA-N
MW426.52 g/mol
LogP-0.00
Rot. Bonds6

About 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide

2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 91814561) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID91814561
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC(S(=O)(=O)c3nccn3C)C2)c1
InChIInChI=1S/C17H22N4O5S2/c1-12-4-5-13(2)15(8-12)28(25,26)19-9-16(22)21-10-14(11-21)27(23,24)17-18-6-7-20(17)3/h4-8,14,19H,9-11H2,1-3H3
InChIKeyDASHUAHIXFCJLG-UHFFFAOYSA-N
XLogP-0.00
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 90589626
2,5-dimethyl-N-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150404
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 86915821
N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 138035760
2,5-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 113001141
2,5-dimethyl-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
CID 90628205
2,4-dimethyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995675
N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90592982
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90628600
2-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112994726
N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
CID 66108868

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 91814561) is 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CC(S(=O)(=O)c3nccn3C)C2)c1.
What is the InChIKey of 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is DASHUAHIXFCJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-12-4-5-13(2)15(8-12)28(25,26)19-9-16(22)21-10-14(11-21)27(23,24)17-18-6-7-20(17)3/h4-8,14,19H,9-11H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 91814561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).