3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide

C25H31F4N3O4S — CID 170743773

IUPAC3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2CC)c1
InChIInChI=1S/C25H31F4N3O4S/c1-5-11-30(3)37(34,35)19-8-10-23(36-4)22(15-19)32-13-12-31(16-18(32)6-2)24(33)20-9-7-17(26)14-21(20)25(27,28)29/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3
InChIKeyNXUPRETVYBRKHP-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.62
Rot. Bonds8

About 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide

3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide (PubChem CID 170743773) has the molecular formula C25H31F4N3O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
PubChem CID170743773
Molecular FormulaC25H31F4N3O4S
Molecular Weight545.60 g/mol
Exact Mass545.20
IUPAC Name3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2CC)c1
InChIInChI=1S/C25H31F4N3O4S/c1-5-11-30(3)37(34,35)19-8-10-23(36-4)22(15-19)32-13-12-31(16-18(32)6-2)24(33)20-9-7-17(26)14-21(20)25(27,28)29/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3
InChIKeyNXUPRETVYBRKHP-UHFFFAOYSA-N
XLogP4.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 170743787
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 46088367
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
CID 175096539
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
CID 175100297
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 170325267
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943
3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361184
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide (CID 170743773) is 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide is CCCN(C)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2CC)c1.
What is the InChIKey of 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
The InChIKey is NXUPRETVYBRKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O4S/c1-5-11-30(3)37(34,35)19-8-10-23(36-4)22(15-19)32-13-12-31(16-18(32)6-2)24(33)20-9-7-17(26)14-21(20)25(27,28)29/h7-10,14-15,18H,5-6,11-13,16H2,1-4H3.
What are the key properties of 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide?
3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide has a molecular weight of 545.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 170743773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).