N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C18H20N4O6S2 — CID 91461345

IUPACN-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C1=O)N2
InChIInChI=1S/C18H20N4O6S2/c1-29(25,26)21-10-4-5-11-12(7-10)30(27,28)22-17(19-11)14-16(23)13-8-2-3-9(6-8)15(13)20-18(14)24/h4-5,7-9,13-15,21H,2-3,6H2,1H3,(H,19,22)(H,20,24)/t8-,9+,13+,14?,15-/m0/s1
InChIKeyKRQHUZJEMKCQEY-RUXQWFGESA-N
MW452.51 g/mol
LogP0.30
Rot. Bonds3

About N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91461345) has the molecular formula C18H20N4O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID91461345
Molecular FormulaC18H20N4O6S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC NameN-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C1=O)N2
InChIInChI=1S/C18H20N4O6S2/c1-29(25,26)21-10-4-5-11-12(7-10)30(27,28)22-17(19-11)14-16(23)13-8-2-3-9(6-8)15(13)20-18(14)24/h4-5,7-9,13-15,21H,2-3,6H2,1H3,(H,19,22)(H,20,24)/t8-,9+,13+,14?,15-/m0/s1
InChIKeyKRQHUZJEMKCQEY-RUXQWFGESA-N
XLogP0.30
TPSA150.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[3-[(2-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91399886
N-[3-[(1S,2S,7R,8R)-4,6-dioxo-3-[[1-(trifluoromethyl)cyclopropyl]methyl]-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91054574
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90794313
N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91291443
N-[3-[(1R,2S,7R,8S)-3-[(2-chloro-4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90811711
N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90801901
N-[3-[(2S,7R)-3-[(2,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91088811
N-[3-(1-cyclopentyl-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 91216048
N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90823057
N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-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 90901179
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91397878
N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91542577

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91461345) is N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-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)N[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C1=O)N2.
What is the InChIKey of N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is KRQHUZJEMKCQEY-RUXQWFGESA-N. The full InChI is InChI=1S/C18H20N4O6S2/c1-29(25,26)21-10-4-5-11-12(7-10)30(27,28)22-17(19-11)14-16(23)13-8-2-3-9(6-8)15(13)20-18(14)24/h4-5,7-9,13-15,21H,2-3,6H2,1H3,(H,19,22)(H,20,24)/t8-,9+,13+,14?,15-/m0/s1.
What are the key properties of N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 452.51 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91461345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).