3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide

C25H22ClN3O3S — CID 18367176

IUPAC3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
SMILESN#Cc1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C25H22ClN3O3S/c26-21-4-1-5-23(16-21)33(31,32)28-22-11-12-24-20(15-22)3-2-14-29(24)25(30)13-10-18-6-8-19(17-27)9-7-18/h1,4-9,11-12,15-16,28H,2-3,10,13-14H2
InChIKeyYTBXLCVIMQGJRJ-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.92
Rot. Bonds6

About 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide

3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide (PubChem CID 18367176) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
PubChem CID18367176
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
SMILESN#Cc1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C25H22ClN3O3S/c26-21-4-1-5-23(16-21)33(31,32)28-22-11-12-24-20(15-22)3-2-14-29(24)25(30)13-10-18-6-8-19(17-27)9-7-18/h1,4-9,11-12,15-16,28H,2-3,10,13-14H2
InChIKeyYTBXLCVIMQGJRJ-UHFFFAOYSA-N
XLogP4.92
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 18366778
N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]cyclopropanesulfonamide
CID 18366918
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile
CID 15410779
1-[3-(3-chlorophenyl)propanoyl]-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 51130845
3-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110370874
1-(3-chlorobenzoyl)-N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248218
4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
1-(3-chlorobenzoyl)-N-(3,5-dichlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248230
3-chloro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27546036
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
CID 18366877
N-benzyl-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]pentanamide
CID 18366894

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide (CID 18367176) is 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide is N#Cc1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc32)cc1.
What is the InChIKey of 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide?
The InChIKey is YTBXLCVIMQGJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c26-21-4-1-5-23(16-21)33(31,32)28-22-11-12-24-20(15-22)3-2-14-29(24)25(30)13-10-18-6-8-19(17-27)9-7-18/h1,4-9,11-12,15-16,28H,2-3,10,13-14H2.
What are the key properties of 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide?
3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide has a molecular weight of 479.99 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[3-(4-cyanophenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 18367176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).