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

C24H23F3N4O6S2 — CID 91556322

IUPACN-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)cc3)C1=O)N2
InChIInChI=1S/C24H23F3N4O6S2/c1-38(34,35)29-15-9-10-17-19(11-15)39(36,37)30-22(28-17)20-21(32)16-3-2-4-18(16)31(23(20)33)12-13-5-7-14(8-6-13)24(25,26)27/h5-11,16,18,20,29H,2-4,12H2,1H3,(H,28,30)/t16-,18+,20?/m1/s1
InChIKeyGCEFGHIADJZTRY-MARPTJLWSA-N
MW584.60 g/mol
LogP2.99
Rot. Bonds5

About N-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91556322) has the molecular formula C24H23F3N4O6S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91556322
Molecular FormulaC24H23F3N4O6S2
Molecular Weight584.60 g/mol
Exact Mass584.10
IUPAC NameN-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)cc3)C1=O)N2
InChIInChI=1S/C24H23F3N4O6S2/c1-38(34,35)29-15-9-10-17-19(11-15)39(36,37)30-22(28-17)20-21(32)16-3-2-4-18(16)31(23(20)33)12-13-5-7-14(8-6-13)24(25,26)27/h5-11,16,18,20,29H,2-4,12H2,1H3,(H,28,30)/t16-,18+,20?/m1/s1
InChIKeyGCEFGHIADJZTRY-MARPTJLWSA-N
XLogP2.99
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 52.99
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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91556322) is N-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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 GCEFGHIADJZTRY-MARPTJLWSA-N. The full InChI is InChI=1S/C24H23F3N4O6S2/c1-38(34,35)29-15-9-10-17-19(11-15)39(36,37)30-22(28-17)20-21(32)16-3-2-4-18(16)31(23(20)33)12-13-5-7-14(8-6-13)24(25,26)27/h5-11,16,18,20,29H,2-4,12H2,1H3,(H,28,30)/t16-,18+,20?/m1/s1.
What are the key properties of N-[3-[(4aR,7aS)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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 584.60 g/mol, XLogP of 2.99, 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)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-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 91556322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).