N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide

C24H23ClN2O3S — CID 41384904

IUPACN-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
SMILESCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C24H23ClN2O3S/c1-17-16-24(22-10-6-7-11-23(22)26(17)18(2)28)27(20-8-4-3-5-9-20)31(29,30)21-14-12-19(25)13-15-21/h3-15,17,24H,16H2,1-2H3/t17-,24-/m0/s1
InChIKeyZIFQDFPBHYWHJS-XDHUDOTRSA-N
MW454.98 g/mol
LogP5.42
Rot. Bonds4

About N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide

N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide (PubChem CID 41384904) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
PubChem CID41384904
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
SMILESCC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C24H23ClN2O3S/c1-17-16-24(22-10-6-7-11-23(22)26(17)18(2)28)27(20-8-4-3-5-9-20)31(29,30)21-14-12-19(25)13-15-21/h3-15,17,24H,16H2,1-2H3/t17-,24-/m0/s1
InChIKeyZIFQDFPBHYWHJS-XDHUDOTRSA-N
XLogP5.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384908
4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 41384920
N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 41384880
N-[1-(2-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-methyl-N-phenylbenzenesulfonamide
CID 3757061
4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 1108481
N-[1-(4-chlorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859667
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-fluoro-N-phenylbenzamide
CID 1205542
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-methyl-N-phenylpropanamide
CID 6581246
N-[(2R,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-methyl-N-phenylpropanamide
CID 7299352
N-[(2S,4R)-1-acetyl-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7316015
N-[(2S,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylfuran-2-carboxamide
CID 131726425
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide
CID 1421350

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide (CID 41384904) is N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide is CC(=O)N1c2ccccc2[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1C.
What is the InChIKey of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide?
The InChIKey is ZIFQDFPBHYWHJS-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-17-16-24(22-10-6-7-11-23(22)26(17)18(2)28)27(20-8-4-3-5-9-20)31(29,30)21-14-12-19(25)13-15-21/h3-15,17,24H,16H2,1-2H3/t17-,24-/m0/s1.
What are the key properties of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide?
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 41384904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).