N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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

C22H30N4O6S2 — CID 91170229

IUPACN-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)/t14-,16+,18?/m1/s1
InChIKeyVNPGKACHYOXFDZ-HMZVSMPESA-N
MW510.64 g/mol
LogP2.20
Rot. Bonds5

About N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 91170229) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 CID91170229
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC NameN-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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
SMILESCC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)/t14-,16+,18?/m1/s1
InChIKeyVNPGKACHYOXFDZ-HMZVSMPESA-N
XLogP2.20
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.20
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-(3,3-dimethylbutyl)-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 91170229) is N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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 VNPGKACHYOXFDZ-HMZVSMPESA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-22(2,3)10-11-26-16-7-5-6-14(16)19(27)18(21(26)28)20-23-15-9-8-13(24-33(4,29)30)12-17(15)34(31,32)25-20/h8-9,12,14,16,18,24H,5-7,10-11H2,1-4H3,(H,23,25)/t14-,16+,18?/m1/s1.
What are the key properties of N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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-(3,3-dimethylbutyl)-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 510.64 g/mol, XLogP of 2.20, 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-(3,3-dimethylbutyl)-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 91170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).