N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide

C20H21ClF3N3O3S — CID 1003584

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O3S/c1-31(29,30)27(18-13-15(20(22,23)24)7-8-17(18)21)14-19(28)26-11-9-25(10-12-26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyAJUYTEPCYGRYSY-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.47
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide (PubChem CID 1003584) has the molecular formula C20H21ClF3N3O3S and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
PubChem CID1003584
Molecular FormulaC20H21ClF3N3O3S
Molecular Weight475.92 g/mol
Exact Mass475.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O3S/c1-31(29,30)27(18-13-15(20(22,23)24)7-8-17(18)21)14-19(28)26-11-9-25(10-12-26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyAJUYTEPCYGRYSY-UHFFFAOYSA-N
XLogP3.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide (CID 1003584) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The InChIKey is AJUYTEPCYGRYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3S/c1-31(29,30)27(18-13-15(20(22,23)24)7-8-17(18)21)14-19(28)26-11-9-25(10-12-26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide has a molecular weight of 475.92 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 1003584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).