N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide

C20H25ClFN3O2S — CID 42388861

IUPACN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)ccc1F
InChIInChI=1S/C20H25ClFN3O2S/c1-16-15-19(7-8-20(16)22)28(26,27)23-9-2-10-24-11-13-25(14-12-24)18-5-3-17(21)4-6-18/h3-8,15,23H,2,9-14H2,1H3
InChIKeyYWKQMBSHBVITJZ-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.28
Rot. Bonds7

About N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 42388861) has the molecular formula C20H25ClFN3O2S and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID42388861
Molecular FormulaC20H25ClFN3O2S
Molecular Weight425.96 g/mol
Exact Mass425.13
IUPAC NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)ccc1F
InChIInChI=1S/C20H25ClFN3O2S/c1-16-15-19(7-8-20(16)22)28(26,27)23-9-2-10-24-11-13-25(14-12-24)18-5-3-17(21)4-6-18/h3-8,15,23H,2,9-14H2,1H3
InChIKeyYWKQMBSHBVITJZ-UHFFFAOYSA-N
XLogP3.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
CID 42389477
4-fluoro-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267445
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899
3-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 42267989
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 42389495
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
3,4-difluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42428630

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide (CID 42388861) is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)ccc1F.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is YWKQMBSHBVITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2S/c1-16-15-19(7-8-20(16)22)28(26,27)23-9-2-10-24-11-13-25(14-12-24)18-5-3-17(21)4-6-18/h3-8,15,23H,2,9-14H2,1H3.
What are the key properties of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 425.96 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 42388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).