3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide

C26H27F2N3O3S — CID 29218312

IUPAC3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27F2N3O3S/c1-2-29-35(33,34)24-5-3-4-21(18-24)26(32)31-16-14-30(15-17-31)25(19-6-10-22(27)11-7-19)20-8-12-23(28)13-9-20/h3-13,18,25,29H,2,14-17H2,1H3
InChIKeyLHQBZIQCVGDGLZ-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.81
Rot. Bonds7

About 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide

3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide (PubChem CID 29218312) has the molecular formula C26H27F2N3O3S and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
PubChem CID29218312
Molecular FormulaC26H27F2N3O3S
Molecular Weight499.58 g/mol
Exact Mass499.17
IUPAC Name3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H27F2N3O3S/c1-2-29-35(33,34)24-5-3-4-21(18-24)26(32)31-16-14-30(15-17-31)25(19-6-10-22(27)11-7-19)20-8-12-23(28)13-9-20/h3-13,18,25,29H,2,14-17H2,1H3
InChIKeyLHQBZIQCVGDGLZ-UHFFFAOYSA-N
XLogP3.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98381430
ethyl 2-(4-chlorophenyl)-2-[4-[3-(ethylsulfamoyl)benzoyl]piperazin-1-yl]acetate
CID 24560547
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide
CID 34452289
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
1-[3-(ethylsulfamoyl)benzoyl]-N-methylpiperidine-4-carboxamide
CID 43064085
N-ethyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 46798331
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 25093354
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide (CID 29218312) is 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The InChIKey is LHQBZIQCVGDGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3S/c1-2-29-35(33,34)24-5-3-4-21(18-24)26(32)31-16-14-30(15-17-31)25(19-6-10-22(27)11-7-19)20-8-12-23(28)13-9-20/h3-13,18,25,29H,2,14-17H2,1H3.
What are the key properties of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide has a molecular weight of 499.58 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 29218312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).