[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

C23H29N3O5S2 — CID 26283470

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)c1
InChIInChI=1S/C23H29N3O5S2/c1-17-6-7-18(2)22(15-17)33(30,31)25-13-11-24(12-14-25)23(27)20-8-9-21-19(16-20)5-4-10-26(21)32(3,28)29/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyYDZDQCFFWMBCLR-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.16
Rot. Bonds4

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (PubChem CID 26283470) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
PubChem CID26283470
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)c1
InChIInChI=1S/C23H29N3O5S2/c1-17-6-7-18(2)22(15-17)33(30,31)25-13-11-24(12-14-25)23(27)20-8-9-21-19(16-20)5-4-10-26(21)32(3,28)29/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyYDZDQCFFWMBCLR-UHFFFAOYSA-N
XLogP2.16
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9011607
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 8758893
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 28544504
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24535867
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119543836
(3-methylpiperazin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119577502
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (CID 26283470) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The InChIKey is YDZDQCFFWMBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-17-6-7-18(2)22(15-17)33(30,31)25-13-11-24(12-14-25)23(27)20-8-9-21-19(16-20)5-4-10-26(21)32(3,28)29/h6-9,15-16H,4-5,10-14H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone has a molecular weight of 491.64 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is sourced from PubChem (CID 26283470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).