2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C21H26ClN3O4S — CID 1226677

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C21H26ClN3O4S/c1-15-12-18(13-16(2)21(15)22)29-14-20(26)23-17-4-6-19(7-5-17)30(27,28)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyBZLWEOUZAHROCJ-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.91
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 1226677) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID1226677
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C21H26ClN3O4S/c1-15-12-18(13-16(2)21(15)22)29-14-20(26)23-17-4-6-19(7-5-17)30(27,28)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyBZLWEOUZAHROCJ-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 1226677) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is BZLWEOUZAHROCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15-12-18(13-16(2)21(15)22)29-14-20(26)23-17-4-6-19(7-5-17)30(27,28)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 451.98 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 1226677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).