2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C20H21Cl2F3N3O4S+ — CID 5092989

IUPAC2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20Cl2F3N3O4S/c1-32-17-5-2-13(21)10-18(17)33(30,31)28-8-6-27(7-9-28)12-19(29)26-14-3-4-16(22)15(11-14)20(23,24)25/h2-5,10-11H,6-9,12H2,1H3,(H,26,29)/p+1
InChIKeyVXGMOQOEKTYELH-UHFFFAOYSA-O
MW527.37 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 5092989) has the molecular formula C20H21Cl2F3N3O4S+ and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID5092989
Molecular FormulaC20H21Cl2F3N3O4S+
Molecular Weight527.37 g/mol
Exact Mass526.06
IUPAC Name2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20Cl2F3N3O4S/c1-32-17-5-2-13(21)10-18(17)33(30,31)28-8-6-27(7-9-28)12-19(29)26-14-3-4-16(22)15(11-14)20(23,24)25/h2-5,10-11H,6-9,12H2,1H3,(H,26,29)/p+1
InChIKeyVXGMOQOEKTYELH-UHFFFAOYSA-O
XLogP2.55
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4227752
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902019
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8018316
N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2685906
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(3-methylbut-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8818485
N-(3-chloro-4-methoxyphenyl)-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 109008853
2-(3-chloro-4-methoxyanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109008828
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656153
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 5093122
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3567322
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 3236122

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 5092989) is 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VXGMOQOEKTYELH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20Cl2F3N3O4S/c1-32-17-5-2-13(21)10-18(17)33(30,31)28-8-6-27(7-9-28)12-19(29)26-14-3-4-16(22)15(11-14)20(23,24)25/h2-5,10-11H,6-9,12H2,1H3,(H,26,29)/p+1.
What are the key properties of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 527.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5092989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).