N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide

C23H25F3N2O3S — CID 86626020

IUPACN-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC(=O)N1CCC[C@@H]2Cc3cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)ccc3C[C@H]21
InChIInChI=1S/C23H25F3N2O3S/c1-2-22(29)28-11-3-4-16-12-17-13-19(8-5-15(17)14-21(16)28)27-32(30,31)20-9-6-18(7-10-20)23(24,25)26/h5-10,13,16,21,27H,2-4,11-12,14H2,1H3/t16-,21-/m1/s1
InChIKeyFCJOFNWPXOVBIC-IIBYNOLFSA-N
MW466.53 g/mol
LogP4.62
Rot. Bonds4

About N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 86626020) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID86626020
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCC(=O)N1CCC[C@@H]2Cc3cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)ccc3C[C@H]21
InChIInChI=1S/C23H25F3N2O3S/c1-2-22(29)28-11-3-4-16-12-17-13-19(8-5-15(17)14-21(16)28)27-32(30,31)20-9-6-18(7-10-20)23(24,25)26/h5-10,13,16,21,27H,2-4,11-12,14H2,1H3/t16-,21-/m1/s1
InChIKeyFCJOFNWPXOVBIC-IIBYNOLFSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[(4aS,10aS)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 68914587
1-(8-amino-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-1-yl)propan-1-one
CID 68915017
4-propan-2-yl-N-(1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl)benzenesulfonamide
CID 68912534
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 67228760
4-chloro-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 27604773
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 154934397
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
N-[4-(2-propan-2-ylpyrrolidine-1-carbonyl)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 53236928
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)-4-propan-2-yloxybenzenesulfonamide
CID 154934520

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 86626020) is N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide is CCC(=O)N1CCC[C@@H]2Cc3cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)ccc3C[C@H]21.
What is the InChIKey of N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FCJOFNWPXOVBIC-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-2-22(29)28-11-3-4-16-12-17-13-19(8-5-15(17)14-21(16)28)27-32(30,31)20-9-6-18(7-10-20)23(24,25)26/h5-10,13,16,21,27H,2-4,11-12,14H2,1H3/t16-,21-/m1/s1.
What are the key properties of N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,10aR)-1-propanoyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 86626020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).