2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide

C24H31ClN4O4S — CID 2953827

IUPAC2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C24H31ClN4O4S/c1-18-15-20(25)22(16-21(18)33-17-24(30)27-19-7-3-2-4-8-19)34(31,32)29-13-11-28(12-14-29)23-9-5-6-10-26-23/h5-6,9-10,15-16,19H,2-4,7-8,11-14,17H2,1H3,(H,27,30)
InChIKeyMKUGRUUBIPTHQC-UHFFFAOYSA-N
MW507.06 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide

2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide (PubChem CID 2953827) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide
PubChem CID2953827
Molecular FormulaC24H31ClN4O4S
Molecular Weight507.06 g/mol
Exact Mass506.18
IUPAC Name2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C24H31ClN4O4S/c1-18-15-20(25)22(16-21(18)33-17-24(30)27-19-7-3-2-4-8-19)34(31,32)29-13-11-28(12-14-29)23-9-5-6-10-26-23/h5-6,9-10,15-16,19H,2-4,7-8,11-14,17H2,1H3,(H,27,30)
InChIKeyMKUGRUUBIPTHQC-UHFFFAOYSA-N
XLogP3.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide (CID 2953827) is 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide is Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide?
The InChIKey is MKUGRUUBIPTHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c1-18-15-20(25)22(16-21(18)33-17-24(30)27-19-7-3-2-4-8-19)34(31,32)29-13-11-28(12-14-29)23-9-5-6-10-26-23/h5-6,9-10,15-16,19H,2-4,7-8,11-14,17H2,1H3,(H,27,30).
What are the key properties of 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide?
2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide has a molecular weight of 507.06 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 2953827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).