N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H23FN4O6S2 — CID 91254840

IUPACN-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)/t16-,18+,20?/m1/s1
InChIKeyXPLSTKZOPNUQDF-MARPTJLWSA-N
MW534.59 g/mol
LogP2.11
Rot. Bonds5

About N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91254840) has the molecular formula C23H23FN4O6S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91254840
Molecular FormulaC23H23FN4O6S2
Molecular Weight534.59 g/mol
Exact Mass534.10
IUPAC NameN-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)/t16-,18+,20?/m1/s1
InChIKeyXPLSTKZOPNUQDF-MARPTJLWSA-N
XLogP2.11
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Related Compounds

5,6-Dihydro-1H-pyridin-2-one, 4ag
CID 90773389
5,6-Dihydro-1H-pyridin-2-one, 4ap
CID 90830036
5,6-Dihydro-1H-pyridin-2-one, 4al
CID 90867938
5,6-Dihydro-1H-pyridin-2-one, 4af
CID 90914537
5,6-Dihydro-1H-pyridin-2-one, 4ao
CID 90925368
5,6-Dihydro-1H-pyridin-2-one, 4f
CID 90929606
hexahydro-1H-pyrido[1,2-b]pyridazin-2-one, 4g
CID 90967872
5,6-Dihydro-1H-pyridin-2-one, 4d
CID 91109222
5,6-Dihydro-1H-pyridin-2-one, 4w
CID 91218718
Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4a
CID 91318589
5,6-Dihydro-1H-pyridin-2-one, 4g
CID 91322176
5,6-Dihydro-1H-pyridin-2-one, 4ak
CID 91556322

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91254840) is N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is XPLSTKZOPNUQDF-MARPTJLWSA-N. The full InChI is InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,20,26H,2-4,12H2,1H3,(H,25,27)/t16-,18+,20?/m1/s1.
What are the key properties of N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 534.59 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91254840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).