N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene

C25H30N4O6S2 — CID 159367655

IUPACN-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene
SMILESCCc1cccc(C)c1.CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3NC1=O)N2
InChIInChI=1S/C16H18N4O6S2.C9H12/c1-27(23,24)19-8-5-6-11-12(7-8)28(25,26)20-15(17-11)13-14(21)9-3-2-4-10(9)18-16(13)22;1-3-9-6-4-5-8(2)7-9/h5-7,9-10,19,21H,2-4H2,1H3,(H,17,20)(H,18,22);4-7H,3H2,1-2H3/t9-,10+;/m1./s1
InChIKeyLJILLPMHYLHQBW-UXQCFNEQSA-N
MW546.67 g/mol
LogP3.24
Rot. Bonds4

About N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene

N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene (PubChem CID 159367655) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene
PubChem CID159367655
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC NameN-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene
SMILESCCc1cccc(C)c1.CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3NC1=O)N2
InChIInChI=1S/C16H18N4O6S2.C9H12/c1-27(23,24)19-8-5-6-11-12(7-8)28(25,26)20-15(17-11)13-14(21)9-3-2-4-10(9)18-16(13)22;1-3-9-6-4-5-8(2)7-9/h5-7,9-10,19,21H,2-4H2,1H3,(H,17,20)(H,18,22);4-7H,3H2,1-2H3/t9-,10+;/m1./s1
InChIKeyLJILLPMHYLHQBW-UXQCFNEQSA-N
XLogP3.24
TPSA154.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene?
The IUPAC name of N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene (CID 159367655) is N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene.
What is the SMILES notation for N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene?
The canonical SMILES for N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene is CCc1cccc(C)c1.CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3NC1=O)N2.
What is the InChIKey of N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene?
The InChIKey is LJILLPMHYLHQBW-UXQCFNEQSA-N. The full InChI is InChI=1S/C16H18N4O6S2.C9H12/c1-27(23,24)19-8-5-6-11-12(7-8)28(25,26)20-15(17-11)13-14(21)9-3-2-4-10(9)18-16(13)22;1-3-9-6-4-5-8(2)7-9/h5-7,9-10,19,21H,2-4H2,1H3,(H,17,20)(H,18,22);4-7H,3H2,1-2H3/t9-,10+;/m1./s1.
What are the key properties of N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene?
N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene has a molecular weight of 546.67 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide;1-ethyl-3-methylbenzene is sourced from PubChem (CID 159367655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).