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

C21H23F3N4O3S — CID 66801326

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O3S/c22-21(23,24)16-5-3-6-17(15-16)32(29,30)25-9-4-10-27-11-13-28(14-12-27)20-18-7-1-2-8-19(18)31-26-20/h1-3,5-8,15,25H,4,9-14H2
InChIKeyZQVVGDIWCYQHCI-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.34
Rot. Bonds7

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

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66801326) 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]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66801326
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O3S/c22-21(23,24)16-5-3-6-17(15-16)32(29,30)25-9-4-10-27-11-13-28(14-12-27)20-18-7-1-2-8-19(18)31-26-20/h1-3,5-8,15,25H,4,9-14H2
InChIKeyZQVVGDIWCYQHCI-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-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 56933434
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
CID 56944082
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 66801158
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
CID 66801263
N-((1-benzylpiperidin-4-yl)methyl)benzo[d]isoxazol-3-amine
CID 9996198
N-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-3-amine
CID 10449628
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 49788939
4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 13232488
2-{3-[4-(1,2-Benzisoxazol-3-yl)-1-piperazinyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15710736
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
CID 56943599
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
CID 56944086
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944664

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide (CID 66801326) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZQVVGDIWCYQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c22-21(23,24)16-5-3-6-17(15-16)32(29,30)25-9-4-10-27-11-13-28(14-12-27)20-18-7-1-2-8-19(18)31-26-20/h1-3,5-8,15,25H,4,9-14H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-(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]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66801326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).