N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide

C22H27F3N4O5S2 — CID 43900898

IUPACN,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27F3N4O5S2/c1-26(2)36(33,34)20-9-7-18(8-10-20)29(35(3,31)32)16-21(30)28-13-11-27(12-14-28)19-6-4-5-17(15-19)22(23,24)25/h4-10,15H,11-14,16H2,1-3H3
InChIKeyPLIVPVGUBBGGGX-UHFFFAOYSA-N
MW548.61 g/mol
LogP2.07
Rot. Bonds7

About N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide

N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide (PubChem CID 43900898) has the molecular formula C22H27F3N4O5S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide
PubChem CID43900898
Molecular FormulaC22H27F3N4O5S2
Molecular Weight548.61 g/mol
Exact Mass548.14
IUPAC NameN,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27F3N4O5S2/c1-26(2)36(33,34)20-9-7-18(8-10-20)29(35(3,31)32)16-21(30)28-13-11-27(12-14-28)19-6-4-5-17(15-19)22(23,24)25/h4-10,15H,11-14,16H2,1-3H3
InChIKeyPLIVPVGUBBGGGX-UHFFFAOYSA-N
XLogP2.07
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(4-propoxyphenyl)methanesulfonamide
CID 30276726
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30266279
N-[4-(dimethylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1485505
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 100726005
N-(2-oxo-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50946136
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide (CID 43900898) is N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide?
The InChIKey is PLIVPVGUBBGGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O5S2/c1-26(2)36(33,34)20-9-7-18(8-10-20)29(35(3,31)32)16-21(30)28-13-11-27(12-14-28)19-6-4-5-17(15-19)22(23,24)25/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide?
N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide has a molecular weight of 548.61 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide is sourced from PubChem (CID 43900898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).