N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide

C21H23F3N4O3S — CID 66801027

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S/c22-21(23,24)16-6-8-17(9-7-16)32(29,30)25-10-3-11-27-12-14-28(15-13-27)20-18-4-1-2-5-19(18)31-26-20/h1-2,4-9,25H,3,10-15H2
InChIKeyXBJOQWKQFINVBI-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.34
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66801027) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66801027
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S/c22-21(23,24)16-6-8-17(9-7-16)32(29,30)25-10-3-11-27-12-14-28(15-13-27)20-18-4-1-2-5-19(18)31-26-20/h1-2,4-9,25H,3,10-15H2
InChIKeyXBJOQWKQFINVBI-UHFFFAOYSA-N
XLogP3.34
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
CID 66801542
N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66801077
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 90644078
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
4-N-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,4-disulfonamide
CID 55641989
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
CID 70968716
3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
CID 21029567
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
CID 56943596
N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 126581729
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71151725
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66801027) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XBJOQWKQFINVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c22-21(23,24)16-6-8-17(9-7-16)32(29,30)25-10-3-11-27-12-14-28(15-13-27)20-18-4-1-2-5-19(18)31-26-20/h1-2,4-9,25H,3,10-15H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 468.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66801027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).