N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

C17H23FN2O3S — CID 87053498

IUPACN-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN1C(=O)CC[C@]2(CN(C)S(=O)(=O)c3ccc(F)cc3)CCC[C@@H]12
InChIInChI=1S/C17H23FN2O3S/c1-19(24(22,23)14-7-5-13(18)6-8-14)12-17-10-3-4-15(17)20(2)16(21)9-11-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyHBBFRWUJWKYZJK-WBVHZDCISA-N
MW354.45 g/mol
LogP2.24
Rot. Bonds4

About N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide

N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 87053498) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID87053498
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC NameN-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN1C(=O)CC[C@]2(CN(C)S(=O)(=O)c3ccc(F)cc3)CCC[C@@H]12
InChIInChI=1S/C17H23FN2O3S/c1-19(24(22,23)14-7-5-13(18)6-8-14)12-17-10-3-4-15(17)20(2)16(21)9-11-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyHBBFRWUJWKYZJK-WBVHZDCISA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 87053498) is N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide is CN1C(=O)CC[C@]2(CN(C)S(=O)(=O)c3ccc(F)cc3)CCC[C@@H]12.
What is the InChIKey of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is HBBFRWUJWKYZJK-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-19(24(22,23)14-7-5-13(18)6-8-14)12-17-10-3-4-15(17)20(2)16(21)9-11-17/h5-8,15H,3-4,9-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 354.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 87053498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).