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

C22H22FN5O6S2 — CID 137194573

IUPACN-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cn3)C1=O)N2
InChIInChI=1S/C22H22FN5O6S2/c1-35(31,32)26-13-7-8-16-18(9-13)36(33,34)27-21(25-16)19-20(29)15-3-2-4-17(15)28(22(19)30)11-14-6-5-12(23)10-24-14/h5-10,15,17,26,29H,2-4,11H2,1H3,(H,25,27)/t15-,17+/m1/s1
InChIKeyMRMASCFDRANONM-WBVHZDCISA-N
MW535.58 g/mol
LogP2.13
Rot. Bonds5

About N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 137194573) has the molecular formula C22H22FN5O6S2 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID137194573
Molecular FormulaC22H22FN5O6S2
Molecular Weight535.58 g/mol
Exact Mass535.10
IUPAC NameN-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cn3)C1=O)N2
InChIInChI=1S/C22H22FN5O6S2/c1-35(31,32)26-13-7-8-16-18(9-13)36(33,34)27-21(25-16)19-20(29)15-3-2-4-17(15)28(22(19)30)11-14-6-5-12(23)10-24-14/h5-10,15,17,26,29H,2-4,11H2,1H3,(H,25,27)/t15-,17+/m1/s1
InChIKeyMRMASCFDRANONM-WBVHZDCISA-N
XLogP2.13
TPSA158.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 137194573) is N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cn3)C1=O)N2.
What is the InChIKey of N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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 MRMASCFDRANONM-WBVHZDCISA-N. The full InChI is InChI=1S/C22H22FN5O6S2/c1-35(31,32)26-13-7-8-16-18(9-13)36(33,34)27-21(25-16)19-20(29)15-3-2-4-17(15)28(22(19)30)11-14-6-5-12(23)10-24-14/h5-10,15,17,26,29H,2-4,11H2,1H3,(H,25,27)/t15-,17+/m1/s1.
What are the key properties of N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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 535.58 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)methyl]-4-hydroxy-2-oxo-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 137194573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).