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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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).