2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C21H26ClN3O4S — CID 1421899

IUPAC2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O4S/c1-15-12-16(2)21(19(22)13-15)29-14-20(26)23-17-4-6-18(7-5-17)24-8-10-25(11-9-24)30(3,27)28/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyUUCHAXKZBCWCKN-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.06
Rot. Bonds6

About 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 1421899) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID1421899
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O4S/c1-15-12-16(2)21(19(22)13-15)29-14-20(26)23-17-4-6-18(7-5-17)24-8-10-25(11-9-24)30(3,27)28/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyUUCHAXKZBCWCKN-UHFFFAOYSA-N
XLogP3.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7442107
2-(3,5-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 652754
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 25333210
2-(2,4-dichlorophenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 5024260
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 19175451
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
2-(3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 2950672
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
5-bromo-2-methoxy-3-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1299265
2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 17110172

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 1421899) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is UUCHAXKZBCWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15-12-16(2)21(19(22)13-15)29-14-20(26)23-17-4-6-18(7-5-17)24-8-10-25(11-9-24)30(3,27)28/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26).
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 451.98 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 1421899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).