N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide

C26H28F3N3O3S — CID 45274376

IUPACN-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H28F3N3O3S/c1-31-15-17-32(18-16-31)25(20-7-9-21(10-8-20)26(27,28)29)19-30-36(33,34)24-13-11-23(12-14-24)35-22-5-3-2-4-6-22/h2-14,25,30H,15-19H2,1H3
InChIKeyFJFVODSBIBIYHE-UHFFFAOYSA-N
MW519.59 g/mol
LogP4.76
Rot. Bonds8

About N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide

N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 45274376) has the molecular formula C26H28F3N3O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
PubChem CID45274376
Molecular FormulaC26H28F3N3O3S
Molecular Weight519.59 g/mol
Exact Mass519.18
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H28F3N3O3S/c1-31-15-17-32(18-16-31)25(20-7-9-21(10-8-20)26(27,28)29)19-30-36(33,34)24-13-11-23(12-14-24)35-22-5-3-2-4-6-22/h2-14,25,30H,15-19H2,1H3
InChIKeyFJFVODSBIBIYHE-UHFFFAOYSA-N
XLogP4.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide (CID 45274376) is N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide is CN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is FJFVODSBIBIYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3S/c1-31-15-17-32(18-16-31)25(20-7-9-21(10-8-20)26(27,28)29)19-30-36(33,34)24-13-11-23(12-14-24)35-22-5-3-2-4-6-22/h2-14,25,30H,15-19H2,1H3.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide?
N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 519.59 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 45274376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).