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

C26H26N2O3S — CID 41384880

IUPACN-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
SMILESC[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)C1CC1
InChIInChI=1S/C26H26N2O3S/c1-19-18-25(23-14-8-9-15-24(23)27(19)26(29)20-16-17-20)28(21-10-4-2-5-11-21)32(30,31)22-12-6-3-7-13-22/h2-15,19-20,25H,16-18H2,1H3/t19-,25+/m0/s1
InChIKeyCGPQVZXQDGBFMK-UQBPGWFLSA-N
MW446.57 g/mol
LogP5.16
Rot. Bonds5

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

N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide (PubChem CID 41384880) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
PubChem CID41384880
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
SMILESC[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)C1CC1
InChIInChI=1S/C26H26N2O3S/c1-19-18-25(23-14-8-9-15-24(23)27(19)26(29)20-16-17-20)28(21-10-4-2-5-11-21)32(30,31)22-12-6-3-7-13-22/h2-15,19-20,25H,16-18H2,1H3/t19-,25+/m0/s1
InChIKeyCGPQVZXQDGBFMK-UQBPGWFLSA-N
XLogP5.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 41384920
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384904
N-[(2S,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384908
N-[(2S,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylcyclopropanecarboxamide
CID 1116791
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-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
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
4-(N-acetylanilino)-2-methyl-N-phenyl-3,4-dihydro-2H-quinoline-1-carboxamide;methanol
CID 142882860

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide (CID 41384880) is N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide is C[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)C1CC1.
What is the InChIKey of N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The InChIKey is CGPQVZXQDGBFMK-UQBPGWFLSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-19-18-25(23-14-8-9-15-24(23)27(19)26(29)20-16-17-20)28(21-10-4-2-5-11-21)32(30,31)22-12-6-3-7-13-22/h2-15,19-20,25H,16-18H2,1H3/t19-,25+/m0/s1.
What are the key properties of N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 41384880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).