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

C22H25F3N4O3S — CID 66801228

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N4O3S/c23-22(24,25)17-6-5-7-18(16-17)33(30,31)26-10-3-4-11-28-12-14-29(15-13-28)21-19-8-1-2-9-20(19)32-27-21/h1-2,5-9,16,26H,3-4,10-15H2
InChIKeyVCPZMQGLJYOGQJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.73
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66801228) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66801228
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N4O3S/c23-22(24,25)17-6-5-7-18(16-17)33(30,31)26-10-3-4-11-28-12-14-29(15-13-28)21-19-8-1-2-9-20(19)32-27-21/h1-2,5-9,16,26H,3-4,10-15H2
InChIKeyVCPZMQGLJYOGQJ-UHFFFAOYSA-N
XLogP3.73
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.73
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
3-Piperazin-1-yl-benzo[d]isoxazole hydrochloride
CID 13232476
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide (CID 66801228) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VCPZMQGLJYOGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c23-22(24,25)17-6-5-7-18(16-17)33(30,31)26-10-3-4-11-28-12-14-29(15-13-28)21-19-8-1-2-9-20(19)32-27-21/h1-2,5-9,16,26H,3-4,10-15H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 482.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66801228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).