N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide

C23H28N2O3S — CID 51724472

IUPACN-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
SMILESC[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C23H28N2O3S/c1-17-15-16-25(22-10-6-5-9-21(17)22)23(26)18-11-13-19(14-12-18)24-29(27,28)20-7-3-2-4-8-20/h2-4,7-8,11-14,17,21-22,24H,5-6,9-10,15-16H2,1H3/t17-,21-,22-/m1/s1
InChIKeyARPAUOSNBZKAIQ-ZPMCFJSWSA-N
MW412.56 g/mol
LogP4.53
Rot. Bonds4

About N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide

N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 51724472) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID51724472
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
SMILESC[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C23H28N2O3S/c1-17-15-16-25(22-10-6-5-9-21(17)22)23(26)18-11-13-19(14-12-18)24-29(27,28)20-7-3-2-4-8-20/h2-4,7-8,11-14,17,21-22,24H,5-6,9-10,15-16H2,1H3/t17-,21-,22-/m1/s1
InChIKeyARPAUOSNBZKAIQ-ZPMCFJSWSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 71889427
N-[4-(2,3-dimethylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 120571735
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
(2R)-1-[4-(benzenesulfonamido)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 92729981
(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952283
4-(benzenesulfonamido)-N-(2-methylcyclohexyl)benzamide
CID 25047790
(4-amino-3-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60945512
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
4-(benzenesulfonamido)-N-cyclohexyl-N-methylbenzamide
CID 28567343
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
1-[4-(benzenesulfonamido)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 55410159
(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 107999426

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide (CID 51724472) is N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide is C[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is ARPAUOSNBZKAIQ-ZPMCFJSWSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-15-16-25(22-10-6-5-9-21(17)22)23(26)18-11-13-19(14-12-18)24-29(27,28)20-7-3-2-4-8-20/h2-4,7-8,11-14,17,21-22,24H,5-6,9-10,15-16H2,1H3/t17-,21-,22-/m1/s1.
What are the key properties of N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide?
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 51724472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).