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

C26H25ClN2O3S — CID 41384920

IUPAC4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
SMILESC[C@@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1
InChIInChI=1S/C26H25ClN2O3S/c1-18-17-25(23-9-5-6-10-24(23)28(18)26(30)19-11-12-19)29(21-7-3-2-4-8-21)33(31,32)22-15-13-20(27)14-16-22/h2-10,13-16,18-19,25H,11-12,17H2,1H3/t18-,25+/m1/s1
InChIKeyRPELARFIRQCARX-CJAUYULYSA-N
MW481.02 g/mol
LogP5.81
Rot. Bonds5

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

4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide (PubChem CID 41384920) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
PubChem CID41384920
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Name4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
SMILESC[C@@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1
InChIInChI=1S/C26H25ClN2O3S/c1-18-17-25(23-9-5-6-10-24(23)28(18)26(30)19-11-12-19)29(21-7-3-2-4-8-21)33(31,32)22-15-13-20(27)14-16-22/h2-10,13-16,18-19,25H,11-12,17H2,1H3/t18-,25+/m1/s1
InChIKeyRPELARFIRQCARX-CJAUYULYSA-N
XLogP5.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 41384880
N-[(2S,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384908
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384904
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-[1-(4-chlorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859667
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
N-[1-[5-(4-chlorophenyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859906
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide (CID 41384920) is 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R,4S)-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)c2ccc(Cl)cc2)c2ccccc2N1C(=O)C1CC1.
What is the InChIKey of 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The InChIKey is RPELARFIRQCARX-CJAUYULYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-18-17-25(23-9-5-6-10-24(23)28(18)26(30)19-11-12-19)29(21-7-3-2-4-8-21)33(31,32)22-15-13-20(27)14-16-22/h2-10,13-16,18-19,25H,11-12,17H2,1H3/t18-,25+/m1/s1.
What are the key properties of 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide has a molecular weight of 481.02 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 41384920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).