3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline

C24H33N3O3S — CID 89022729

IUPAC3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
SMILESCc1ccc(C)c(Oc2ccc(N)cc2S(=O)(=O)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C24H33N3O3S/c1-18-8-9-19(2)23(16-18)30-22-11-10-20(25)17-24(22)31(28,29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h8-11,16-17,21H,3-7,12-15,25H2,1-2H3
InChIKeyCLODITQSFUEXTD-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.32
Rot. Bonds5

About 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline

3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline (PubChem CID 89022729) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
PubChem CID89022729
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
SMILESCc1ccc(C)c(Oc2ccc(N)cc2S(=O)(=O)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C24H33N3O3S/c1-18-8-9-19(2)23(16-18)30-22-11-10-20(25)17-24(22)31(28,29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h8-11,16-17,21H,3-7,12-15,25H2,1-2H3
InChIKeyCLODITQSFUEXTD-UHFFFAOYSA-N
XLogP4.32
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-[2-(2,5-dimethylphenoxy)-5-nitrosophenyl]sulfonylpiperazine
CID 89020166
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
1-cyclohexyl-4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine;1-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazine;4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-2-one;1-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazine;4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-2-one
CID 161297438
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
CID 142218955
1-cyclopentyl-4-(4-methylnaphthalen-1-yl)sulfonylpiperazine
CID 11949879

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline?
The IUPAC name of 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline (CID 89022729) is 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline.
What is the SMILES notation for 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline?
The canonical SMILES for 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline is Cc1ccc(C)c(Oc2ccc(N)cc2S(=O)(=O)N2CCN(C3CCCCC3)CC2)c1.
What is the InChIKey of 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline?
The InChIKey is CLODITQSFUEXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-18-8-9-19(2)23(16-18)30-22-11-10-20(25)17-24(22)31(28,29)27-14-12-26(13-15-27)21-6-4-3-5-7-21/h8-11,16-17,21H,3-7,12-15,25H2,1-2H3.
What are the key properties of 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline?
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline has a molecular weight of 443.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline is sourced from PubChem (CID 89022729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).