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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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).