N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide

C17H21F3N2O3S — CID 163309070

IUPACN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CC1=O
InChIInChI=1S/C17H21F3N2O3S/c1-21-10-12-8-13(7-11(12)9-16(21)23)22(2)26(24,25)15-6-4-3-5-14(15)17(18,19)20/h3-6,11-13H,7-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyWWEXOVHQAHXVMJ-XQQFMLRXSA-N
MW390.43 g/mol
LogP2.58
Rot. Bonds3

About N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide

N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 163309070) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID163309070
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CC1=O
InChIInChI=1S/C17H21F3N2O3S/c1-21-10-12-8-13(7-11(12)9-16(21)23)22(2)26(24,25)15-6-4-3-5-14(15)17(18,19)20/h3-6,11-13H,7-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyWWEXOVHQAHXVMJ-XQQFMLRXSA-N
XLogP2.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

2-(3-Bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812280
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-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602365
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
(8aR)-2-[2-(trifluoromethyl)phenyl]sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 44181751
2-[2-(Trifluoromethyl)phenyl]sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 66866654
N-methyl-N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 67393574
N-propan-2-yl-N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 67394618
2-methyl-N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 67394707
N-[1-[(1S)-3-aminocyclopentanecarbonyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 69026408
N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 87383500

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide (CID 163309070) is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide is CN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CC1=O.
What is the InChIKey of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WWEXOVHQAHXVMJ-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c1-21-10-12-8-13(7-11(12)9-16(21)23)22(2)26(24,25)15-6-4-3-5-14(15)17(18,19)20/h3-6,11-13H,7-10H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 390.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 163309070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).