N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H24F3N3O4S — CID 26535145

IUPACN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O4S/c22-21(23,24)31-18-6-8-19(9-7-18)32(29,30)25-11-10-20(28)27-14-12-26(13-15-27)16-17-4-2-1-3-5-17/h1-9,25H,10-16H2
InChIKeyGITYGFGSYIBNPI-UHFFFAOYSA-N
MW471.50 g/mol
LogP2.60
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 26535145) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID26535145
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O4S/c22-21(23,24)31-18-6-8-19(9-7-18)32(29,30)25-11-10-20(28)27-14-12-26(13-15-27)16-17-4-2-1-3-5-17/h1-9,25H,10-16H2
InChIKeyGITYGFGSYIBNPI-UHFFFAOYSA-N
XLogP2.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55938379
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 37358995
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
N-(1-benzylpyrazol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55947329
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 126202811
4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24543629
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 26535145) is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GITYGFGSYIBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c22-21(23,24)31-18-6-8-19(9-7-18)32(29,30)25-11-10-20(28)27-14-12-26(13-15-27)16-17-4-2-1-3-5-17/h1-9,25H,10-16H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 26535145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).