4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide

C21H26F3N3O3S — CID 42635028

IUPAC4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-30-19-7-9-20(10-8-19)31(28,29)25-11-2-12-26-13-15-27(16-14-26)18-5-3-17(4-6-18)21(22,23)24/h3-10,25H,2,11-16H2,1H3
InChIKeyXWNDUMNTUWHBSF-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.20
Rot. Bonds8

About 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide

4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 42635028) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID42635028
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-30-19-7-9-20(10-8-19)31(28,29)25-11-2-12-26-13-15-27(16-14-26)18-5-3-17(4-6-18)21(22,23)24/h3-10,25H,2,11-16H2,1H3
InChIKeyXWNDUMNTUWHBSF-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Pnu-177864
CID 9887351
N-(5-iodo-2-methylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940101
4-methoxy-3-piperazin-1-yl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 17940224
1-(1-Tosylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780576
6-Fluoro-1-[(4-methoxyphenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline
CID 2933892
Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
N-[4-(diethylamino)phenyl]-4-methoxybenzenesulfonamide
CID 841703
1-[(4-Tert-butylphenyl)sulfonyl]-4-(4-methoxyphenyl)piperazine
CID 3860166
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-methylbenzenesulfonamide
CID 398712
4-Fluoro-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzenesulfonamide
CID 44403225
4-methoxy-N-(2-methoxy-5-methylphenyl)-3-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 49863190

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide (CID 42635028) is 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is XWNDUMNTUWHBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-30-19-7-9-20(10-8-19)31(28,29)25-11-2-12-26-13-15-27(16-14-26)18-5-3-17(4-6-18)21(22,23)24/h3-10,25H,2,11-16H2,1H3.
What are the key properties of 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide?
4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 457.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 42635028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).