4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide

C22H28F3N3O3S — CID 42635388

IUPAC4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H28F3N3O3S/c1-17(26-32(29,30)21-8-6-20(31-2)7-9-21)10-11-27-12-14-28(15-13-27)19-5-3-4-18(16-19)22(23,24)25/h3-9,16-17,26H,10-15H2,1-2H3
InChIKeyARWQQHFFCBOLCO-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.59
Rot. Bonds8

About 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide

4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 42635388) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID42635388
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H28F3N3O3S/c1-17(26-32(29,30)21-8-6-20(31-2)7-9-21)10-11-27-12-14-28(15-13-27)19-5-3-4-18(16-19)22(23,24)25/h3-9,16-17,26H,10-15H2,1-2H3
InChIKeyARWQQHFFCBOLCO-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide (CID 42635388) is 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is ARWQQHFFCBOLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c1-17(26-32(29,30)21-8-6-20(31-2)7-9-21)10-11-27-12-14-28(15-13-27)19-5-3-4-18(16-19)22(23,24)25/h3-9,16-17,26H,10-15H2,1-2H3.
What are the key properties of 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide?
4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 471.55 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 42635388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).