4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C22H19ClN4O3S — CID 41447194

IUPAC4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H19ClN4O3S/c1-15-20(13-17-12-18(23)4-7-21(17)25-15)22(28)26-8-10-27(11-9-26)31(29,30)19-5-2-16(14-24)3-6-19/h2-7,12-13H,8-11H2,1H3
InChIKeyKDLYBWFKIHRSMJ-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.21
Rot. Bonds3

About 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 41447194) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID41447194
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H19ClN4O3S/c1-15-20(13-17-12-18(23)4-7-21(17)25-15)22(28)26-8-10-27(11-9-26)31(29,30)19-5-2-16(14-24)3-6-19/h2-7,12-13H,8-11H2,1H3
InChIKeyKDLYBWFKIHRSMJ-UHFFFAOYSA-N
XLogP3.21
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55641603
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
(6-chloro-2-methylquinolin-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 41337289
[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413333
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 33276974
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 36997767
4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 22109039
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 43037207
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 41447194) is 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is KDLYBWFKIHRSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-15-20(13-17-12-18(23)4-7-21(17)25-15)22(28)26-8-10-27(11-9-26)31(29,30)19-5-2-16(14-24)3-6-19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 454.94 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 41447194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).