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

C22H25F3N4O4S — CID 66801077

IUPACN-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]c2c(N3CCN(CCCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cccc2o1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)16-6-8-17(9-7-16)34(31,32)26-10-1-2-11-28-12-14-29(15-13-28)18-4-3-5-19-20(18)27-21(30)33-19/h3-9,26H,1-2,10-15H2,(H,27,30)
InChIKeyOVGNSAIOMNNIQB-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.02
Rot. Bonds8

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

N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66801077) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66801077
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC NameN-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]c2c(N3CCN(CCCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cccc2o1
InChIInChI=1S/C22H25F3N4O4S/c23-22(24,25)16-6-8-17(9-7-16)34(31,32)26-10-1-2-11-28-12-14-29(15-13-28)18-4-3-5-19-20(18)27-21(30)33-19/h3-9,26H,1-2,10-15H2,(H,27,30)
InChIKeyOVGNSAIOMNNIQB-UHFFFAOYSA-N
XLogP3.02
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-(trifluoromethyl)benzenesulfonamide
CID 66801027
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 126581729
N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
CID 66801584
N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
CID 66801231
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
CID 66801542
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
3-chloro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66803561
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42428628

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66801077) is N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide is O=c1[nH]c2c(N3CCN(CCCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cccc2o1.
What is the InChIKey of N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OVGNSAIOMNNIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c23-22(24,25)16-6-8-17(9-7-16)34(31,32)26-10-1-2-11-28-12-14-29(15-13-28)18-4-3-5-19-20(18)27-21(30)33-19/h3-9,26H,1-2,10-15H2,(H,27,30).
What are the key properties of N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 498.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-oxo-3H-1,3-benzoxazol-4-yl)piperazin-1-yl]butyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66801077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).