4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile

C21H21N3O3S — CID 17440794

IUPAC4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C21H21N3O3S/c22-15-16-5-7-17(8-6-16)21(25)24-13-3-4-18-14-19(9-10-20(18)24)28(26,27)23-11-1-2-12-23/h5-10,14H,1-4,11-13H2
InChIKeyVBKLWURTMCZXRN-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.94
Rot. Bonds3

About 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile

4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile (PubChem CID 17440794) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
PubChem CID17440794
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C21H21N3O3S/c22-15-16-5-7-17(8-6-16)21(25)24-13-3-4-18-14-19(9-10-20(18)24)28(26,27)23-11-1-2-12-23/h5-10,14H,1-4,11-13H2
InChIKeyVBKLWURTMCZXRN-UHFFFAOYSA-N
XLogP2.94
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
CID 55433839
[4-(difluoromethoxy)phenyl]-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17414251
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572
(3-chlorophenyl)-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17248252
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
(2-fluoro-4-pyridinyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 52733546
1-methyl-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyridin-2-one
CID 55574428
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
N-(4-cyanophenyl)-1-[[1-(cyclobutanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 46361802
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
(4-chlorophenyl)-[6-(4-phenylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 17248057

Frequently Asked Questions

What is the IUPAC name of 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile?
The IUPAC name of 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile (CID 17440794) is 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile?
The InChIKey is VBKLWURTMCZXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c22-15-16-5-7-17(8-6-16)21(25)24-13-3-4-18-14-19(9-10-20(18)24)28(26,27)23-11-1-2-12-23/h5-10,14H,1-4,11-13H2.
What are the key properties of 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile?
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile has a molecular weight of 395.48 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile is sourced from PubChem (CID 17440794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).