3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C22H20F3N5O3S — CID 2546755

IUPAC3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)17-5-2-6-18(15-17)28-34(32,33)19-7-1-4-16(14-19)20(31)29-10-12-30(13-11-29)21-26-8-3-9-27-21/h1-9,14-15,28H,10-13H2
InChIKeyIJZPTVCBMULZKY-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.26
Rot. Bonds5

About 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 2546755) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID2546755
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)17-5-2-6-18(15-17)28-34(32,33)19-7-1-4-16(14-19)20(31)29-10-12-30(13-11-29)21-26-8-3-9-27-21/h1-9,14-15,28H,10-13H2
InChIKeyIJZPTVCBMULZKY-UHFFFAOYSA-N
XLogP3.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2333431
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
N-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255857
N-[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55821169
4-(4-hydroxypiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134014786
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea
CID 166376481
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
4-[4-(dimethylamino)piperidine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55644519
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 2546755) is 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is IJZPTVCBMULZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)17-5-2-6-18(15-17)28-34(32,33)19-7-1-4-16(14-19)20(31)29-10-12-30(13-11-29)21-26-8-3-9-27-21/h1-9,14-15,28H,10-13H2.
What are the key properties of 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 491.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2546755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).