N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide

C21H25ClFN3O3S — CID 21368273

IUPACN-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H25ClFN3O3S/c1-30(28,29)26(19-9-7-18(23)8-10-19)11-3-6-21(27)25-14-12-24(13-15-25)20-5-2-4-17(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyAWWUPCTXMDZUQJ-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.37
Rot. Bonds7

About N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide (PubChem CID 21368273) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
PubChem CID21368273
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H25ClFN3O3S/c1-30(28,29)26(19-9-7-18(23)8-10-19)11-3-6-21(27)25-14-12-24(13-15-25)20-5-2-4-17(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyAWWUPCTXMDZUQJ-UHFFFAOYSA-N
XLogP3.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 132671968
N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368140
N-(3-chlorophenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 6499007
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30269019
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 2969910
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464624
N-(3,4-difluorophenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53287648
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,5-dichlorophenyl)methanesulfonamide
CID 982842
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321162

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide (CID 21368273) is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
The InChIKey is AWWUPCTXMDZUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-30(28,29)26(19-9-7-18(23)8-10-19)11-3-6-21(27)25-14-12-24(13-15-25)20-5-2-4-17(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3.
What are the key properties of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide has a molecular weight of 453.97 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 21368273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).