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

C20H21ClF3N3O4S — CID 4051809

IUPAC2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21ClF3N3O4S/c1-31-17-6-5-15(21)12-18(17)32(29,30)27-9-7-26(8-10-27)13-19(28)25-16-4-2-3-14(11-16)20(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,28)
InChIKeyWPPNHNJZKWNHRQ-UHFFFAOYSA-N
MW491.92 g/mol
LogP3.31
Rot. Bonds6

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

2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4051809) has the molecular formula C20H21ClF3N3O4S and a molecular weight of 491.92 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4051809
Molecular FormulaC20H21ClF3N3O4S
Molecular Weight491.92 g/mol
Exact Mass491.09
IUPAC Name2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21ClF3N3O4S/c1-31-17-6-5-15(21)12-18(17)32(29,30)27-9-7-26(8-10-27)13-19(28)25-16-4-2-3-14(11-16)20(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,28)
InChIKeyWPPNHNJZKWNHRQ-UHFFFAOYSA-N
XLogP3.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4051809) is 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WPPNHNJZKWNHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4S/c1-31-17-6-5-15(21)12-18(17)32(29,30)27-9-7-26(8-10-27)13-19(28)25-16-4-2-3-14(11-16)20(22,23)24/h2-6,11-12H,7-10,13H2,1H3,(H,25,28).
What are the key properties of 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 491.92 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4051809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).