2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide

C25H31ClFN3O4S — CID 2953526

IUPAC2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C25H31ClFN3O4S/c1-18-15-22(26)24(16-23(18)34-17-25(31)28-20-5-3-2-4-6-20)35(32,33)30-13-11-29(12-14-30)21-9-7-19(27)8-10-21/h7-10,15-16,20H,2-6,11-14,17H2,1H3,(H,28,31)
InChIKeySLYAPTUIQBLMIT-UHFFFAOYSA-N
MW524.06 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide

2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide (PubChem CID 2953526) has the molecular formula C25H31ClFN3O4S and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide
PubChem CID2953526
Molecular FormulaC25H31ClFN3O4S
Molecular Weight524.06 g/mol
Exact Mass523.17
IUPAC Name2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C25H31ClFN3O4S/c1-18-15-22(26)24(16-23(18)34-17-25(31)28-20-5-3-2-4-6-20)35(32,33)30-13-11-29(12-14-30)21-9-7-19(27)8-10-21/h7-10,15-16,20H,2-6,11-14,17H2,1H3,(H,28,31)
InChIKeySLYAPTUIQBLMIT-UHFFFAOYSA-N
XLogP4.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide (CID 2953526) is 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide is Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide?
The InChIKey is SLYAPTUIQBLMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O4S/c1-18-15-22(26)24(16-23(18)34-17-25(31)28-20-5-3-2-4-6-20)35(32,33)30-13-11-29(12-14-30)21-9-7-19(27)8-10-21/h7-10,15-16,20H,2-6,11-14,17H2,1H3,(H,28,31).
What are the key properties of 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide?
2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide has a molecular weight of 524.06 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 2953526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).