[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone

C33H36FN5O3S — CID 25185907

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cccnc45)CCN3c3ccc(F)cc3C)CC2)c1
InChIInChI=1S/C33H36FN5O3S/c1-23-9-10-24(2)29(20-23)36-14-16-37(17-15-36)33(40)30-22-38(18-19-39(30)28-12-11-27(34)21-25(28)3)43(41,42)31-8-4-6-26-7-5-13-35-32(26)31/h4-13,20-21,30H,14-19,22H2,1-3H3
InChIKeyOIGVILKBOJLSPA-UHFFFAOYSA-N
MW601.75 g/mol
LogP4.53
Rot. Bonds5

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone (PubChem CID 25185907) has the molecular formula C33H36FN5O3S and a molecular weight of 601.75 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone
PubChem CID25185907
Molecular FormulaC33H36FN5O3S
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cccnc45)CCN3c3ccc(F)cc3C)CC2)c1
InChIInChI=1S/C33H36FN5O3S/c1-23-9-10-24(2)29(20-23)36-14-16-37(17-15-36)33(40)30-22-38(18-19-39(30)28-12-11-27(34)21-25(28)3)43(41,42)31-8-4-6-26-7-5-13-35-32(26)31/h4-13,20-21,30H,14-19,22H2,1-3H3
InChIKeyOIGVILKBOJLSPA-UHFFFAOYSA-N
XLogP4.53
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
CID 25185626
[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
[1-(4-fluoro-2-methylphenyl)-4-(1-naphthalen-1-ylprop-2-enylsulfonyl)piperazin-2-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 174612681
1-(benzenesulfonyl)-3-(2,4-difluorophenyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]imidazolidin-2-one
CID 67141119
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 4678794
4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
CID 68730046
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
(4-pyridin-2-ylpiperazin-1-yl)-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 3239277
[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 5308706
1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid
CID 68728751

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone (CID 25185907) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5cccnc45)CCN3c3ccc(F)cc3C)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone?
The InChIKey is OIGVILKBOJLSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3S/c1-23-9-10-24(2)29(20-23)36-14-16-37(17-15-36)33(40)30-22-38(18-19-39(30)28-12-11-27(34)21-25(28)3)43(41,42)31-8-4-6-26-7-5-13-35-32(26)31/h4-13,20-21,30H,14-19,22H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone has a molecular weight of 601.75 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone is sourced from PubChem (CID 25185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).