[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

C22H23N3O3S — CID 2608459

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C22H23N3O3S/c1-16-7-8-17(2)21(15-16)29(27,28)25-13-11-24(12-14-25)22(26)20-10-9-18-5-3-4-6-19(18)23-20/h3-10,15H,11-14H2,1-2H3
InChIKeyNYUPGUIYKICEKP-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.00
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (PubChem CID 2608459) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
PubChem CID2608459
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C22H23N3O3S/c1-16-7-8-17(2)21(15-16)29(27,28)25-13-11-24(12-14-25)22(26)20-10-9-18-5-3-4-6-19(18)23-20/h3-10,15H,11-14H2,1-2H3
InChIKeyNYUPGUIYKICEKP-UHFFFAOYSA-N
XLogP3.00
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9150779
3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
CID 16589989
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110645782
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55339656
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417
N,N-diethyl-4-(quinoline-2-carbonyl)piperazine-1-sulfonamide
CID 17492386
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24535867
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (CID 2608459) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is NYUPGUIYKICEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-7-8-17(2)21(15-16)29(27,28)25-13-11-24(12-14-25)22(26)20-10-9-18-5-3-4-6-19(18)23-20/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 409.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 2608459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).