N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C25H27FN4O6S2 — CID 90929606

IUPACN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[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)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H27FN4O6S2/c1-37(33,34)28-17-11-12-19-21(13-17)38(35,36)29-24(27-19)22-23(31)18-5-3-2-4-6-20(18)30(25(22)32)14-15-7-9-16(26)10-8-15/h7-13,18,20,22,28H,2-6,14H2,1H3,(H,27,29)
InChIKeyGXUPEENOMHCBCQ-UHFFFAOYSA-N
MW562.65 g/mol
LogP2.89
Rot. Bonds5

About N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90929606) has the molecular formula C25H27FN4O6S2 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID90929606
Molecular FormulaC25H27FN4O6S2
Molecular Weight562.65 g/mol
Exact Mass562.14
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[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)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H27FN4O6S2/c1-37(33,34)28-17-11-12-19-21(13-17)38(35,36)29-24(27-19)22-23(31)18-5-3-2-4-6-20(18)30(25(22)32)14-15-7-9-16(26)10-8-15/h7-13,18,20,22,28H,2-6,14H2,1H3,(H,27,29)
InChIKeyGXUPEENOMHCBCQ-UHFFFAOYSA-N
XLogP2.89
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90929606) is N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[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)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is GXUPEENOMHCBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6S2/c1-37(33,34)28-17-11-12-19-21(13-17)38(35,36)29-24(27-19)22-23(31)18-5-3-2-4-6-20(18)30(25(22)32)14-15-7-9-16(26)10-8-15/h7-13,18,20,22,28H,2-6,14H2,1H3,(H,27,29).
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 562.65 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90929606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).