3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one

C22H23N3O4S — CID 16589989

IUPAC3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]c3=O)CC2)c1
InChIInChI=1S/C22H23N3O4S/c1-15-7-8-16(2)20(13-15)30(28,29)25-11-9-24(10-12-25)22(27)18-14-17-5-3-4-6-19(17)23-21(18)26/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyDSUPVCBDGMQCHQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.29
Rot. Bonds3

About 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one

3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 16589989) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
PubChem CID16589989
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]c3=O)CC2)c1
InChIInChI=1S/C22H23N3O4S/c1-15-7-8-16(2)20(13-15)30(28,29)25-11-9-24(10-12-25)22(27)18-14-17-5-3-4-6-19(17)23-21(18)26/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyDSUPVCBDGMQCHQ-UHFFFAOYSA-N
XLogP2.29
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[4-(2-oxo-1H-quinoline-3-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16616073
3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one
CID 16612909
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
3-(4-methylpiperidine-1-carbonyl)-1H-quinolin-2-one
CID 16589973
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
1H-indol-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9326892
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
2-[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-1H-indole
CID 113088376
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one (CID 16589989) is 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4[nH]c3=O)CC2)c1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is DSUPVCBDGMQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-7-8-16(2)20(13-15)30(28,29)25-11-9-24(10-12-25)22(27)18-14-17-5-3-4-6-19(17)23-21(18)26/h3-8,13-14H,9-12H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one?
3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 425.51 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 16589989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).