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

C34H37FN4O3S — CID 25185626

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5ccccc45)CCN3c3ccc(F)cc3C)CC2)c1
InChIInChI=1S/C34H37FN4O3S/c1-24-11-12-25(2)31(21-24)36-15-17-37(18-16-36)34(40)32-23-38(19-20-39(32)30-14-13-28(35)22-26(30)3)43(41,42)33-10-6-8-27-7-4-5-9-29(27)33/h4-14,21-22,32H,15-20,23H2,1-3H3
InChIKeySSCLRSZCBMDUQU-UHFFFAOYSA-N
MW600.76 g/mol
LogP5.13
Rot. Bonds5

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

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone (PubChem CID 25185626) has the molecular formula C34H37FN4O3S and a molecular weight of 600.76 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
PubChem CID25185626
Molecular FormulaC34H37FN4O3S
Molecular Weight600.76 g/mol
Exact Mass600.26
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5ccccc45)CCN3c3ccc(F)cc3C)CC2)c1
InChIInChI=1S/C34H37FN4O3S/c1-24-11-12-25(2)31(21-24)36-15-17-37(18-16-36)34(40)32-23-38(19-20-39(32)30-14-13-28(35)22-26(30)3)43(41,42)33-10-6-8-27-7-4-5-9-29(27)33/h4-14,21-22,32H,15-20,23H2,1-3H3
InChIKeySSCLRSZCBMDUQU-UHFFFAOYSA-N
XLogP5.13
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone
CID 25185907
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
[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
[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
[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
3-(2-chlorophenyl)-1-(2-chlorophenyl)sulfonyl-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]imidazolidin-2-one
CID 67140925
[1-(benzenesulfonyl)-3-cyclohexylimidazolidin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68719992
1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid
CID 68728751
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylimidazolidin-2-one
CID 25030244

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone (CID 25185626) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc5ccccc45)CCN3c3ccc(F)cc3C)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone?
The InChIKey is SSCLRSZCBMDUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O3S/c1-24-11-12-25(2)31(21-24)36-15-17-37(18-16-36)34(40)32-23-38(19-20-39(32)30-14-13-28(35)22-26(30)3)43(41,42)33-10-6-8-27-7-4-5-9-29(27)33/h4-14,21-22,32H,15-20,23H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone has a molecular weight of 600.76 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone is sourced from PubChem (CID 25185626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).