N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H28N4O6S2 — CID 90740187

IUPACN-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCC#CCC1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O
InChIInChI=1S/C23H28N4O6S2/c1-4-5-12-23(2)14-27(16-8-6-7-9-16)22(29)19(20(23)28)21-24-17-11-10-15(25-34(3,30)31)13-18(17)35(32,33)26-21/h10-11,13,16,19,25H,6-9,12,14H2,1-3H3,(H,24,26)
InChIKeyOWLQSPQLYKNDQE-UHFFFAOYSA-N
MW520.63 g/mol
LogP1.96
Rot. Bonds5

About N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90740187) has the molecular formula C23H28N4O6S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID90740187
Molecular FormulaC23H28N4O6S2
Molecular Weight520.63 g/mol
Exact Mass520.15
IUPAC NameN-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCC#CCC1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O
InChIInChI=1S/C23H28N4O6S2/c1-4-5-12-23(2)14-27(16-8-6-7-9-16)22(29)19(20(23)28)21-24-17-11-10-15(25-34(3,30)31)13-18(17)35(32,33)26-21/h10-11,13,16,19,25H,6-9,12,14H2,1-3H3,(H,24,26)
InChIKeyOWLQSPQLYKNDQE-UHFFFAOYSA-N
XLogP1.96
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90740187) is N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC#CCC1(C)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O.
What is the InChIKey of N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is OWLQSPQLYKNDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S2/c1-4-5-12-23(2)14-27(16-8-6-7-9-16)22(29)19(20(23)28)21-24-17-11-10-15(25-34(3,30)31)13-18(17)35(32,33)26-21/h10-11,13,16,19,25H,6-9,12,14H2,1-3H3,(H,24,26).
What are the key properties of N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 520.63 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-but-2-ynyl-1-cyclopentyl-5-methyl-2,4-dioxopiperidin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90740187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).