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

C17H23FN2O3S — CID 156602365

IUPAC3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
SMILESCN1C(=O)CCC2(CN(C)S(=O)(=O)c3cccc(F)c3)CCCC12
InChIInChI=1S/C17H23FN2O3S/c1-19(24(22,23)14-6-3-5-13(18)11-14)12-17-9-4-7-15(17)20(2)16(21)8-10-17/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyPXQKLYXHZTUMFS-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.24
Rot. Bonds4

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

3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide (PubChem CID 156602365) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
PubChem CID156602365
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
SMILESCN1C(=O)CCC2(CN(C)S(=O)(=O)c3cccc(F)c3)CCCC12
InChIInChI=1S/C17H23FN2O3S/c1-19(24(22,23)14-6-3-5-13(18)11-14)12-17-9-4-7-15(17)20(2)16(21)8-10-17/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyPXQKLYXHZTUMFS-UHFFFAOYSA-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

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Related Compounds

1-(3-Fluorobenzenesulfonyl)-8-methyl-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199430
2-Cyclopentyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2664137
2-Cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
(7R,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10495308
(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10852583
2-[(2,4-Difluorophenyl)sulfonyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
CID 72839840
2-[(3-Fluorophenyl)sulfonyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
CID 72892755
N-[(1-ethyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 156601722
4-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602362
2-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602363
3-Cyclopentyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 1151622
N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide
CID 134955035

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide (CID 156602365) is 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide is CN1C(=O)CCC2(CN(C)S(=O)(=O)c3cccc(F)c3)CCCC12.
What is the InChIKey of 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide?
The InChIKey is PXQKLYXHZTUMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-19(24(22,23)14-6-3-5-13(18)11-14)12-17-9-4-7-15(17)20(2)16(21)8-10-17/h3,5-6,11,15H,4,7-10,12H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide?
3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide 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 3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 156602365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).