3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide

C33H32F3N3O3S — CID 175795370

IUPAC3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C33H32F3N3O3S/c1-25-8-7-11-29(24-25)43(41,42)39(19-18-26-9-3-2-4-10-26)31-13-6-5-12-30(31)37-20-22-38(23-21-37)32(40)27-14-16-28(17-15-27)33(34,35)36/h2-17,24H,18-23H2,1H3
InChIKeyWYVIYJKMHBTORI-UHFFFAOYSA-N
MW607.70 g/mol
LogP6.41
Rot. Bonds8

About 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide

3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide (PubChem CID 175795370) has the molecular formula C33H32F3N3O3S and a molecular weight of 607.70 g/mol. Its IUPAC name is 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
PubChem CID175795370
Molecular FormulaC33H32F3N3O3S
Molecular Weight607.70 g/mol
Exact Mass607.21
IUPAC Name3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C33H32F3N3O3S/c1-25-8-7-11-29(24-25)43(41,42)39(19-18-26-9-3-2-4-10-26)31-13-6-5-12-30(31)37-20-22-38(23-21-37)32(40)27-14-16-28(17-15-27)33(34,35)36/h2-17,24H,18-23H2,1H3
InChIKeyWYVIYJKMHBTORI-UHFFFAOYSA-N
XLogP6.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide
CID 175638487
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174615
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 167174265
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
CID 166065079
N-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 2471505

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide (CID 175795370) is 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is WYVIYJKMHBTORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O3S/c1-25-8-7-11-29(24-25)43(41,42)39(19-18-26-9-3-2-4-10-26)31-13-6-5-12-30(31)37-20-22-38(23-21-37)32(40)27-14-16-28(17-15-27)33(34,35)36/h2-17,24H,18-23H2,1H3.
What are the key properties of 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide?
3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 607.70 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 175795370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).